6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

C29H42F2N2O — CID 123392110

IUPAC6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCC(F)(F)C2)ccc2c1=CC(CCC1CCCCCC1)C(C)CC=2
InChIInChI=1S/C29H42F2N2O/c1-21-9-11-24-13-14-26(28(34)32-16-18-33-17-15-29(30,31)20-33)22(2)27(24)19-25(21)12-10-23-7-5-3-4-6-8-23/h11,13-14,19,21,23,25H,3-10,12,15-18,20H2,1-2H3,(H,32,34)
InChIKeyCVTSNGBFZUKJII-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.03
Rot. Bonds7

About 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (PubChem CID 123392110) has the molecular formula C29H42F2N2O and a molecular weight of 472.66 g/mol. Its IUPAC name is 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound Name6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
PubChem CID123392110
Molecular FormulaC29H42F2N2O
Molecular Weight472.66 g/mol
Exact Mass472.33
IUPAC Name6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCc1c(C(=O)NCCN2CCC(F)(F)C2)ccc2c1=CC(CCC1CCCCCC1)C(C)CC=2
InChIInChI=1S/C29H42F2N2O/c1-21-9-11-24-13-14-26(28(34)32-16-18-33-17-15-29(30,31)20-33)22(2)27(24)19-25(21)12-10-23-7-5-3-4-6-8-23/h11,13-14,19,21,23,25H,3-10,12,15-18,20H2,1-2H3,(H,32,34)
InChIKeyCVTSNGBFZUKJII-UHFFFAOYSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide with MolForge

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Related Compounds

(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747591
(3E)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747833

Frequently Asked Questions

What is the IUPAC name of 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The IUPAC name of 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (CID 123392110) is 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is Cc1c(C(=O)NCCN2CCC(F)(F)C2)ccc2c1=CC(CCC1CCCCCC1)C(C)CC=2.
What is the InChIKey of 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The InChIKey is CVTSNGBFZUKJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N2O/c1-21-9-11-24-13-14-26(28(34)32-16-18-33-17-15-29(30,31)20-33)22(2)27(24)19-25(21)12-10-23-7-5-3-4-6-8-23/h11,13-14,19,21,23,25H,3-10,12,15-18,20H2,1-2H3,(H,32,34).
What are the key properties of 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cycloheptylethyl)-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 123392110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).