4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile

C30H37FN2O — CID 163636075

IUPAC4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(CC1C=CC(C#N)=CC1)C1=C(OC)C=C(C2=CNC(C3C=C[C@@H](F)CC3)CCC2C)CC1
InChIInChI=1S/C30H37FN2O/c1-20-4-15-29(24-9-12-26(31)13-10-24)33-19-28(20)25-11-14-27(30(17-25)34-3)21(2)16-22-5-7-23(18-32)8-6-22/h5,7-9,12,17,19-20,22,24,26,29,33H,2,4,6,10-11,13-16H2,1,3H3/t20?,22?,24?,26-,29?/m1/s1
InChIKeyIAEZIWZZKJXBKW-NZFOIGOASA-N
MW460.64 g/mol
LogP7.16
Rot. Bonds6

About 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile

4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163636075) has the molecular formula C30H37FN2O and a molecular weight of 460.64 g/mol. Its IUPAC name is 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID163636075
Molecular FormulaC30H37FN2O
Molecular Weight460.64 g/mol
Exact Mass460.29
IUPAC Name4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC=C(CC1C=CC(C#N)=CC1)C1=C(OC)C=C(C2=CNC(C3C=C[C@@H](F)CC3)CCC2C)CC1
InChIInChI=1S/C30H37FN2O/c1-20-4-15-29(24-9-12-26(31)13-10-24)33-19-28(20)25-11-14-27(30(17-25)34-3)21(2)16-22-5-7-23(18-32)8-6-22/h5,7-9,12,17,19-20,22,24,26,29,33H,2,4,6,10-11,13-16H2,1,3H3/t20?,22?,24?,26-,29?/m1/s1
InChIKeyIAEZIWZZKJXBKW-NZFOIGOASA-N
XLogP7.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile (CID 163636075) is 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile is C=C(CC1C=CC(C#N)=CC1)C1=C(OC)C=C(C2=CNC(C3C=C[C@@H](F)CC3)CCC2C)CC1.
What is the InChIKey of 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is IAEZIWZZKJXBKW-NZFOIGOASA-N. The full InChI is InChI=1S/C30H37FN2O/c1-20-4-15-29(24-9-12-26(31)13-10-24)33-19-28(20)25-11-14-27(30(17-25)34-3)21(2)16-22-5-7-23(18-32)8-6-22/h5,7-9,12,17,19-20,22,24,26,29,33H,2,4,6,10-11,13-16H2,1,3H3/t20?,22?,24?,26-,29?/m1/s1.
What are the key properties of 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile?
4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 460.64 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[(4S)-4-fluorocyclohex-2-en-1-yl]-5-methyl-2,3,4,5-tetrahydro-1H-azepin-6-yl]-2-methoxycyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163636075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).