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

C30H34FN3O4 — CID 45104636

IUPACpropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C30H34FN3O4/c1-19(2)38-29(36)24-17-34(18-30(3,4)26-23-10-9-22(31)15-25(23)32-27(24)26)28(35)21-7-5-20(6-8-21)16-33-11-13-37-14-12-33/h5-10,15,17,19,32H,11-14,16,18H2,1-4H3
InChIKeyUSHBUDYJBKTKGC-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.87
Rot. Bonds5

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

propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45104636) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)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-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45104636
Molecular FormulaC30H34FN3O4
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Namepropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C30H34FN3O4/c1-19(2)38-29(36)24-17-34(18-30(3,4)26-23-10-9-22(31)15-25(23)32-27(24)26)28(35)21-7-5-20(6-8-21)16-33-11-13-37-14-12-33/h5-10,15,17,19,32H,11-14,16,18H2,1-4H3
InChIKeyUSHBUDYJBKTKGC-UHFFFAOYSA-N
XLogP4.87
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Turofexorate Isopropyl
CID 10026128
Ethyl 3-(4-fluorobenzoyl)-1-methyl-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 10000577
Ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 10025364
ethyl 3-[(3,4-difluorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10070121
ethyl 3-[(4-chlorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10386768
ethyl 3-[(4-chlorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10477364
Ethyl 1,1-dimethyl-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 11750111
Ethyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25121533
Isopropyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223264
propyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223265
Isopropyl 8-fluoro-1,1-dimethyl-3-(4-(3-morpholin-4-ylpropoxy)benzoyl)-1,2,3,6-tetrahydroazepino(4,5-b)indole-5-carboxylate
CID 44631854
propan-2-yl 3-[(4-fluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223267

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)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-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45104636) is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)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-ylmethyl)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-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)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-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is USHBUDYJBKTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-19(2)38-29(36)24-17-34(18-30(3,4)26-23-10-9-22(31)15-25(23)32-27(24)26)28(35)21-7-5-20(6-8-21)16-33-11-13-37-14-12-33/h5-10,15,17,19,32H,11-14,16,18H2,1-4H3.
What are the key properties of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45104636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).