(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide

C30H35FN4O2 — CID 10368773

IUPAC(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
SMILESCC(=O)Nc1cccc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(C#N)cc4CC3)CC2)c1F
InChIInChI=1S/C30H35FN4O2/c1-21(36)33-28-4-2-3-25(30(28)31)9-12-29(37)34-27-10-6-22(7-11-27)13-16-35-17-14-24-8-5-23(20-32)19-26(24)15-18-35/h2-5,8-9,12,19,22,27H,6-7,10-11,13-18H2,1H3,(H,33,36)(H,34,37)/b12-9+
InChIKeyHKAVEMLHBNPBSZ-FMIVXFBMSA-N
MW502.63 g/mol
LogP4.83
Rot. Bonds7

About (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide

(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide (PubChem CID 10368773) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
PubChem CID10368773
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
SMILESCC(=O)Nc1cccc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(C#N)cc4CC3)CC2)c1F
InChIInChI=1S/C30H35FN4O2/c1-21(36)33-28-4-2-3-25(30(28)31)9-12-29(37)34-27-10-6-22(7-11-27)13-16-35-17-14-24-8-5-23(20-32)19-26(24)15-18-35/h2-5,8-9,12,19,22,27H,6-7,10-11,13-18H2,1H3,(H,33,36)(H,34,37)/b12-9+
InChIKeyHKAVEMLHBNPBSZ-FMIVXFBMSA-N
XLogP4.83
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide (CID 10368773) is (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide is CC(=O)Nc1cccc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(C#N)cc4CC3)CC2)c1F.
What is the InChIKey of (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
The InChIKey is HKAVEMLHBNPBSZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-21(36)33-28-4-2-3-25(30(28)31)9-12-29(37)34-27-10-6-22(7-11-27)13-16-35-17-14-24-8-5-23(20-32)19-26(24)15-18-35/h2-5,8-9,12,19,22,27H,6-7,10-11,13-18H2,1H3,(H,33,36)(H,34,37)/b12-9+.
What are the key properties of (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
(E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide has a molecular weight of 502.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-acetamido-2-fluorophenyl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 10368773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).