N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide

C39H48F4N2O3 — CID 123543925

IUPACN-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC=CC(F)(F)C1C=CC(OC2=CC=C(C(=O)C(C)CC(CC)CN3C=c4cc(C(=O)NCC(F)(F)CC)c(C)cc4=CCC3)CC2)=CC1
InChIInChI=1S/C39H48F4N2O3/c1-6-28(23-45-19-9-10-30-21-26(4)35(22-31(30)24-45)37(47)44-25-38(40,41)7-2)20-27(5)36(46)29-11-15-33(16-12-29)48-34-17-13-32(14-18-34)39(42,43)8-3/h8,10-11,13,15,17-18,21-22,24,27-28,32H,3,6-7,9,12,14,16,19-20,23,25H2,1-2,4-5H3,(H,44,47)
InChIKeyRDWMGYPWIHCZGR-UHFFFAOYSA-N
MW668.82 g/mol
LogP7.52
Rot. Bonds15

About N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide

N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123543925) has the molecular formula C39H48F4N2O3 and a molecular weight of 668.82 g/mol. Its IUPAC name is N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123543925
Molecular FormulaC39H48F4N2O3
Molecular Weight668.82 g/mol
Exact Mass668.36
IUPAC NameN-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC=CC(F)(F)C1C=CC(OC2=CC=C(C(=O)C(C)CC(CC)CN3C=c4cc(C(=O)NCC(F)(F)CC)c(C)cc4=CCC3)CC2)=CC1
InChIInChI=1S/C39H48F4N2O3/c1-6-28(23-45-19-9-10-30-21-26(4)35(22-31(30)24-45)37(47)44-25-38(40,41)7-2)20-27(5)36(46)29-11-15-33(16-12-29)48-34-17-13-32(14-18-34)39(42,43)8-3/h8,10-11,13,15,17-18,21-22,24,27-28,32H,3,6-7,9,12,14,16,19-20,23,25H2,1-2,4-5H3,(H,44,47)
InChIKeyRDWMGYPWIHCZGR-UHFFFAOYSA-N
XLogP7.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123543925) is N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide is C=CC(F)(F)C1C=CC(OC2=CC=C(C(=O)C(C)CC(CC)CN3C=c4cc(C(=O)NCC(F)(F)CC)c(C)cc4=CCC3)CC2)=CC1.
What is the InChIKey of N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is RDWMGYPWIHCZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4N2O3/c1-6-28(23-45-19-9-10-30-21-26(4)35(22-31(30)24-45)37(47)44-25-38(40,41)7-2)20-27(5)36(46)29-11-15-33(16-12-29)48-34-17-13-32(14-18-34)39(42,43)8-3/h8,10-11,13,15,17-18,21-22,24,27-28,32H,3,6-7,9,12,14,16,19-20,23,25H2,1-2,4-5H3,(H,44,47).
What are the key properties of N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 668.82 g/mol, XLogP of 7.52, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123543925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).