propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C30H34FN3O5 — CID 162700792

IUPACpropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C30H34FN3O5/c1-19(2)39-29(36)24-16-34(17-30(3,4)26-23-10-7-21(31)15-25(23)32-27(24)26)28(35)20-5-8-22(9-6-20)38-18-33-11-13-37-14-12-33/h5-10,15-16,19,32H,11-14,17-18H2,1-4H3
InChIKeyBGKBJVCVMRGQHZ-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.70
Rot. Bonds6

About propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 162700792) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID162700792
Molecular FormulaC30H34FN3O5
Molecular Weight535.62 g/mol
Exact Mass535.25
IUPAC Namepropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C30H34FN3O5/c1-19(2)39-29(36)24-16-34(17-30(3,4)26-23-10-7-21(31)15-25(23)32-27(24)26)28(35)20-5-8-22(9-6-20)38-18-33-11-13-37-14-12-33/h5-10,15-16,19,32H,11-14,17-18H2,1-4H3
InChIKeyBGKBJVCVMRGQHZ-UHFFFAOYSA-N
XLogP4.70
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 5-chloro-14,14-dimethyl-12-[4-(2-morpholin-4-ylethoxy)benzoyl]-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447734
8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 118241027
carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 158163571
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45105052
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 67229989
propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45256613
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
propan-2-yl 11-(3,4-difluorobenzoyl)-13,13-dimethyl-5-(trifluoromethyl)-3-oxa-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4,9-tetraene-9-carboxylate
CID 155203695
propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 143489484
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
CID 89164813

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 162700792) is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21.
What is the InChIKey of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is BGKBJVCVMRGQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-19(2)39-29(36)24-16-34(17-30(3,4)26-23-10-7-21(31)15-25(23)32-27(24)26)28(35)20-5-8-22(9-6-20)38-18-33-11-13-37-14-12-33/h5-10,15-16,19,32H,11-14,17-18H2,1-4H3.
What are the key properties of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 162700792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).