1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate

C127H164F4N12O14S — CID 161101934

IUPAC1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate
SMILESCC(C)C(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(C)C(CC(=O)N1CCOC2CCCCC21)c1cn(C)c2ccccc12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCO[C@H]2CCCCC21)c1c[nH]c2cccc(F)c12.CCOC(=O)C12CCCCC1N(C(=O)CC(C)c1nc3ccccc3s1)CCO2
InChIInChI=1S/C23H32N2O2.C22H29FN2O2.C22H28N2O4S.3C20H25FN2O2/c1-16(2)18(19-15-24(3)20-9-5-4-8-17(19)20)14-23(26)25-12-13-27-22-11-7-6-10-21(22)25;1-14(2)15(16-13-24-18-7-5-6-17(23)22(16)18)12-21(26)25-10-11-27-20-9-4-3-8-19(20)25;1-3-27-21(26)22-11-7-6-10-18(22)24(12-13-28-22)19(25)14-15(2)20-23-16-8-4-5-9-17(16)29-20;3*1-13(14-12-22-16-6-4-5-15(21)20(14)16)11-19(24)23-9-10-25-18-8-3-2-7-17(18)23/h4-5,8-9,15-16,18,21-22H,6-7,10-14H2,1-3H3;5-7,13-15,19-20,24H,3-4,8-12H2,1-2H3;4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3;3*4-6,12-13,17-18,22H,2-3,7-11H2,1H3/t;;;13?,17?,18-;;/m...0../s1
InChIKeyUINWSAZIQCLJTB-IUOYAPNBSA-N
MW2190.84 g/mol
LogP24.89
Rot. Bonds22

About 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate

1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate (PubChem CID 161101934) has the molecular formula C127H164F4N12O14S and a molecular weight of 2190.84 g/mol. Its IUPAC name is 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate.

Molecular Properties

Compound Name1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate
PubChem CID161101934
Molecular FormulaC127H164F4N12O14S
Molecular Weight2190.84 g/mol
Exact Mass2189.21
IUPAC Name1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate
SMILESCC(C)C(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(C)C(CC(=O)N1CCOC2CCCCC21)c1cn(C)c2ccccc12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCO[C@H]2CCCCC21)c1c[nH]c2cccc(F)c12.CCOC(=O)C12CCCCC1N(C(=O)CC(C)c1nc3ccccc3s1)CCO2
InChIInChI=1S/C23H32N2O2.C22H29FN2O2.C22H28N2O4S.3C20H25FN2O2/c1-16(2)18(19-15-24(3)20-9-5-4-8-17(19)20)14-23(26)25-12-13-27-22-11-7-6-10-21(22)25;1-14(2)15(16-13-24-18-7-5-6-17(23)22(16)18)12-21(26)25-10-11-27-20-9-4-3-8-19(20)25;1-3-27-21(26)22-11-7-6-10-18(22)24(12-13-28-22)19(25)14-15(2)20-23-16-8-4-5-9-17(16)29-20;3*1-13(14-12-22-16-6-4-5-15(21)20(14)16)11-19(24)23-9-10-25-18-8-3-2-7-17(18)23/h4-5,8-9,15-16,18,21-22H,6-7,10-14H2,1-3H3;5-7,13-15,19-20,24H,3-4,8-12H2,1-2H3;4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3;3*4-6,12-13,17-18,22H,2-3,7-11H2,1H3/t;;;13?,17?,18-;;/m...0../s1
InChIKeyUINWSAZIQCLJTB-IUOYAPNBSA-N
XLogP24.89
TPSA284.52 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.84
LogP ≤ 524.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate?
The IUPAC name of 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate (CID 161101934) is 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate.
What is the SMILES notation for 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate?
The canonical SMILES for 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate is CC(C)C(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(C)C(CC(=O)N1CCOC2CCCCC21)c1cn(C)c2ccccc12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCOC2CCCCC21)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1CCO[C@H]2CCCCC21)c1c[nH]c2cccc(F)c12.CCOC(=O)C12CCCCC1N(C(=O)CC(C)c1nc3ccccc3s1)CCO2.
What is the InChIKey of 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate?
The InChIKey is UINWSAZIQCLJTB-IUOYAPNBSA-N. The full InChI is InChI=1S/C23H32N2O2.C22H29FN2O2.C22H28N2O4S.3C20H25FN2O2/c1-16(2)18(19-15-24(3)20-9-5-4-8-17(19)20)14-23(26)25-12-13-27-22-11-7-6-10-21(22)25;1-14(2)15(16-13-24-18-7-5-6-17(23)22(16)18)12-21(26)25-10-11-27-20-9-4-3-8-19(20)25;1-3-27-21(26)22-11-7-6-10-18(22)24(12-13-28-22)19(25)14-15(2)20-23-16-8-4-5-9-17(16)29-20;3*1-13(14-12-22-16-6-4-5-15(21)20(14)16)11-19(24)23-9-10-25-18-8-3-2-7-17(18)23/h4-5,8-9,15-16,18,21-22H,6-7,10-14H2,1-3H3;5-7,13-15,19-20,24H,3-4,8-12H2,1-2H3;4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3;3*4-6,12-13,17-18,22H,2-3,7-11H2,1H3/t;;;13?,17?,18-;;/m...0../s1.
What are the key properties of 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate?
1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate has a molecular weight of 2190.84 g/mol, XLogP of 24.89, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one);1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-fluoro-1H-indol-3-yl)-4-methylpentan-1-one;1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methyl-3-(1-methylindol-3-yl)pentan-1-one;ethyl 4-[3-(1,3-benzothiazol-2-yl)butanoyl]-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxazine-8a-carboxylate is sourced from PubChem (CID 161101934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).