2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C34H45ClF2N2O3 — CID 123647488

IUPAC2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC(C(C)(F)F)=C(Cl)CC3)CC1)C=2
InChIInChI=1S/C34H45ClF2N2O3/c1-22-16-26-11-8-23(2)39(21-28(26)18-29(22)33(41)38-14-15-42-4)20-25-7-5-6-24(9-10-25)17-32(40)27-12-13-31(35)30(19-27)34(3,36)37/h11,16,18-19,21,23-25H,5-10,12-15,17,20H2,1-4H3,(H,38,41)
InChIKeyRRDRXROXUMKHIM-UHFFFAOYSA-N
MW603.19 g/mol
LogP6.01
Rot. Bonds10

About 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123647488) has the molecular formula C34H45ClF2N2O3 and a molecular weight of 603.19 g/mol. Its IUPAC name is 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123647488
Molecular FormulaC34H45ClF2N2O3
Molecular Weight603.19 g/mol
Exact Mass602.31
IUPAC Name2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC(C(C)(F)F)=C(Cl)CC3)CC1)C=2
InChIInChI=1S/C34H45ClF2N2O3/c1-22-16-26-11-8-23(2)39(21-28(26)18-29(22)33(41)38-14-15-42-4)20-25-7-5-6-24(9-10-25)17-32(40)27-12-13-31(35)30(19-27)34(3,36)37/h11,16,18-19,21,23-25H,5-10,12-15,17,20H2,1-4H3,(H,38,41)
InChIKeyRRDRXROXUMKHIM-UHFFFAOYSA-N
XLogP6.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.19
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123647488) is 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is COCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC(C(C)(F)F)=C(Cl)CC3)CC1)C=2.
What is the InChIKey of 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is RRDRXROXUMKHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClF2N2O3/c1-22-16-26-11-8-23(2)39(21-28(26)18-29(22)33(41)38-14-15-42-4)20-25-7-5-6-24(9-10-25)17-32(40)27-12-13-31(35)30(19-27)34(3,36)37/h11,16,18-19,21,23-25H,5-10,12-15,17,20H2,1-4H3,(H,38,41).
What are the key properties of 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 603.19 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cycloheptyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123647488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).