[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone

C30H36FN3O — CID 123651808

IUPAC[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone
SMILESCC=C(c1c(C)cccc1F)C1CCN(C(=O)C2CCC(=C3N=CCCC4=CCN=C43)CC2)CC1
InChIInChI=1S/C30H36FN3O/c1-3-25(27-20(2)6-4-8-26(27)31)21-14-18-34(19-15-21)30(35)24-11-9-23(10-12-24)29-28-22(13-17-33-28)7-5-16-32-29/h3-4,6,8,13,16,21,24H,5,7,9-12,14-15,17-19H2,1-2H3/b25-3?,29-23-
InChIKeyGMEBMVAKQMACBS-GCPPHUHGSA-N
MW473.64 g/mol
LogP6.47
Rot. Bonds3

About [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone

[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone (PubChem CID 123651808) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone
PubChem CID123651808
Molecular FormulaC30H36FN3O
Molecular Weight473.64 g/mol
Exact Mass473.28
IUPAC Name[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone
SMILESCC=C(c1c(C)cccc1F)C1CCN(C(=O)C2CCC(=C3N=CCCC4=CCN=C43)CC2)CC1
InChIInChI=1S/C30H36FN3O/c1-3-25(27-20(2)6-4-8-26(27)31)21-14-18-34(19-15-21)30(35)24-11-9-23(10-12-24)29-28-22(13-17-33-28)7-5-16-32-29/h3-4,6,8,13,16,21,24H,5,7,9-12,14-15,17-19H2,1-2H3/b25-3?,29-23-
InChIKeyGMEBMVAKQMACBS-GCPPHUHGSA-N
XLogP6.47
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

3-[4-[4-(4-Fluorophenyl)piperidin-1-yl]butyl]indol-2-one
CID 22012200
1-[1-[2-[4-(5-fluoro-7H-indol-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydro-3H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 69849006
3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one
CID 90940560
N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-2-iodopiperazin-1-yl]-N'-methylprop-2-enimidamide
CID 118946086
N-(2-benzylbutylidene)-2-[4-(7-fluoro-1-methyl-3,4-dihydronaphthalene-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
CID 118946120
[7-[4-[N-(2-chlorobuta-1,3-dienyl)-C-ethylcarbonimidoyl]piperidin-1-yl]-2-cyclohexyl-7-oxohept-1-en-3-ylidene]-[1-(4-fluoro-3-methylphenyl)ethylidene]azanium
CID 123192190
2-[4-Fluoro-3-(2-methylphenyl)phenyl]-4-[1-[2-(propylideneamino)prop-2-enoyl]piperidin-4-yl]cyclopentan-1-one
CID 123468163
5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
CID 123754064
[4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-isoindol-1-yl)methanone
CID 124145008
2-(2-Aminocyclohexen-1-yl)-1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-iminoethanone
CID 143948109
[1-(2-aminocyclopenten-1-yl)-2-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-6-en-8-yl]-2-oxoethylidene]azanium
CID 143948163
1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 144718869

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone (CID 123651808) is [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone is CC=C(c1c(C)cccc1F)C1CCN(C(=O)C2CCC(=C3N=CCCC4=CCN=C43)CC2)CC1.
What is the InChIKey of [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone?
The InChIKey is GMEBMVAKQMACBS-GCPPHUHGSA-N. The full InChI is InChI=1S/C30H36FN3O/c1-3-25(27-20(2)6-4-8-26(27)31)21-14-18-34(19-15-21)30(35)24-11-9-23(10-12-24)29-28-22(13-17-33-28)7-5-16-32-29/h3-4,6,8,13,16,21,24H,5,7,9-12,14-15,17-19H2,1-2H3/b25-3?,29-23-.
What are the key properties of [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone?
[4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone has a molecular weight of 473.64 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dihydro-2H-pyrrolo[2,3-c]azepin-8-ylidene)cyclohexyl]-[4-[1-(2-fluoro-6-methylphenyl)prop-1-enyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123651808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).