2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C29H34ClN3O4 — CID 123810987

IUPAC2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CN(C(=O)c3ccc(Cl)cc3)C1)C(C)CC=2
InChIInChI=1S/C29H34ClN3O4/c1-19-3-4-22-7-10-26(28(34)31-13-25-18-36-11-12-37-25)20(2)27(22)17-32(19)14-21-15-33(16-21)29(35)23-5-8-24(30)9-6-23/h4-10,17,19,21,25H,3,11-16,18H2,1-2H3,(H,31,34)
InChIKeyLECPSIZZXSCBCH-UHFFFAOYSA-N
MW524.06 g/mol
LogP2.18
Rot. Bonds6

About 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123810987) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123810987
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CN(C(=O)c3ccc(Cl)cc3)C1)C(C)CC=2
InChIInChI=1S/C29H34ClN3O4/c1-19-3-4-22-7-10-26(28(34)31-13-25-18-36-11-12-37-25)20(2)27(22)17-32(19)14-21-15-33(16-21)29(35)23-5-8-24(30)9-6-23/h4-10,17,19,21,25H,3,11-16,18H2,1-2H3,(H,31,34)
InChIKeyLECPSIZZXSCBCH-UHFFFAOYSA-N
XLogP2.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide with MolForge

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Related Compounds

2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123208816
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
(3E)-3-[[[6-(4-chlorophenyl)-6-oxo-2-propylhexyl]-methylamino]methylidene]-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747361
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(4-fluorobenzoyl)benzamide
CID 97013900
N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorobenzoyl)benzamide
CID 71938613
4-chloro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094780
1-[2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-3-(1,4-dioxan-2-yl)propan-1-one
CID 157341417
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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123810987) is 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CN(C(=O)c3ccc(Cl)cc3)C1)C(C)CC=2.
What is the InChIKey of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is LECPSIZZXSCBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-19-3-4-22-7-10-26(28(34)31-13-25-18-36-11-12-37-25)20(2)27(22)17-32(19)14-21-15-33(16-21)29(35)23-5-8-24(30)9-6-23/h4-10,17,19,21,25H,3,11-16,18H2,1-2H3,(H,31,34).
What are the key properties of 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123810987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).