2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide

C29H42F2N2O3 — CID 123939926

IUPAC2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCCC(F)(F)COc1c(C(=O)NCCOC)ccc2c1=CN(CC1CCCC3CC3CC1)C(C)CC=2
InChIInChI=1S/C29H42F2N2O3/c1-4-29(30,31)19-36-27-25(28(34)32-14-15-35-3)13-12-22-10-8-20(2)33(18-26(22)27)17-21-6-5-7-23-16-24(23)11-9-21/h10,12-13,18,20-21,23-24H,4-9,11,14-17,19H2,1-3H3,(H,32,34)
InChIKeyPXJNHJSJGLSCAX-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.32
Rot. Bonds10

About 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123939926) has the molecular formula C29H42F2N2O3 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123939926
Molecular FormulaC29H42F2N2O3
Molecular Weight504.66 g/mol
Exact Mass504.32
IUPAC Name2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCCC(F)(F)COc1c(C(=O)NCCOC)ccc2c1=CN(CC1CCCC3CC3CC1)C(C)CC=2
InChIInChI=1S/C29H42F2N2O3/c1-4-29(30,31)19-36-27-25(28(34)32-14-15-35-3)13-12-22-10-8-20(2)33(18-26(22)27)17-21-6-5-7-23-16-24(23)11-9-21/h10,12-13,18,20-21,23-24H,4-9,11,14-17,19H2,1-3H3,(H,32,34)
InChIKeyPXJNHJSJGLSCAX-UHFFFAOYSA-N
XLogP4.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.32
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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Related Compounds

2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123470707
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[(6-ethoxy-2-propylhept-6-enyl)-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747309
(3E)-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747314
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-4-methylidene-3-[[methyl-(6-propan-2-yloxy-2-propylhept-6-enyl)amino]methylidene]-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747381
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747419
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747686
(3E)-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 144747751
(3E)-3-[[[2-ethyl-4-(methylamino)butyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 145584493
N-[2-(cyclopropylmethoxy)ethyl]-2-[(4-iminocycloheptyl)methyl]-8-(2,2,2-trifluoroethoxy)isoquinoline-7-carboxamide
CID 176535238
tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate
CID 176527200

Frequently Asked Questions

What is the IUPAC name of 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123939926) is 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide is CCC(F)(F)COc1c(C(=O)NCCOC)ccc2c1=CN(CC1CCCC3CC3CC1)C(C)CC=2.
What is the InChIKey of 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is PXJNHJSJGLSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N2O3/c1-4-29(30,31)19-36-27-25(28(34)32-14-15-35-3)13-12-22-10-8-20(2)33(18-26(22)27)17-21-6-5-7-23-16-24(23)11-9-21/h10,12-13,18,20-21,23-24H,4-9,11,14-17,19H2,1-3H3,(H,32,34).
What are the key properties of 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123939926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).