2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C33H43ClF2N2O3 — CID 123567613

IUPAC2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCCC(F)(F)OCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C=2
InChIInChI=1S/C33H43ClF2N2O3/c1-4-33(35,36)41-15-14-37-32(40)30-19-28-21-38(23(3)8-9-27(28)16-22(30)2)20-25-7-5-6-24(17-25)18-31(39)26-10-12-29(34)13-11-26/h9-10,12,16,19,21,23-25H,4-8,11,13-15,17-18,20H2,1-3H3,(H,37,40)
InChIKeyHMUSFNSISPPVTE-UHFFFAOYSA-N
MW589.17 g/mol
LogP5.97
Rot. Bonds11

About 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123567613) has the molecular formula C33H43ClF2N2O3 and a molecular weight of 589.17 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123567613
Molecular FormulaC33H43ClF2N2O3
Molecular Weight589.17 g/mol
Exact Mass588.29
IUPAC Name2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCCC(F)(F)OCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C=2
InChIInChI=1S/C33H43ClF2N2O3/c1-4-33(35,36)41-15-14-37-32(40)30-19-28-21-38(23(3)8-9-27(28)16-22(30)2)20-25-7-5-6-24(17-25)18-31(39)26-10-12-29(34)13-11-26/h9-10,12,16,19,21,23-25H,4-8,11,13-15,17-18,20H2,1-3H3,(H,37,40)
InChIKeyHMUSFNSISPPVTE-UHFFFAOYSA-N
XLogP5.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.17
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123567613) is 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is CCC(F)(F)OCCNC(=O)c1cc2c(cc1C)=CCC(C)N(CC1CCCC(CC(=O)C3=CC=C(Cl)CC3)C1)C=2.
What is the InChIKey of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is HMUSFNSISPPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClF2N2O3/c1-4-33(35,36)41-15-14-37-32(40)30-19-28-21-38(23(3)8-9-27(28)16-22(30)2)20-25-7-5-6-24(17-25)18-31(39)26-10-12-29(34)13-11-26/h9-10,12,16,19,21,23-25H,4-8,11,13-15,17-18,20H2,1-3H3,(H,37,40).
What are the key properties of 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 589.17 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chlorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]cyclohexyl]methyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123567613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).