(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one

C34H41FN2O — CID 123648867

IUPAC(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one
SMILESCC/C=C(C)\C(=C\C(=O)CC1=CCCCC(=CC2=NC=CC=CC2)CC1)\N=C(/CC)c1ccc(F)c(C)c1
InChIInChI=1S/C34H41FN2O/c1-5-12-25(3)34(37-33(6-2)29-18-19-32(35)26(4)21-29)24-31(38)23-28-14-10-9-13-27(16-17-28)22-30-15-8-7-11-20-36-30/h7-8,11-12,14,18-22,24H,5-6,9-10,13,15-17,23H2,1-4H3/b25-12-,27-22?,28-14?,34-24-,37-33+
InChIKeyNKPCTLLZMROORR-ULHUTODESA-N
MW512.71 g/mol
LogP9.26
Rot. Bonds9

About (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one

(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one (PubChem CID 123648867) has the molecular formula C34H41FN2O and a molecular weight of 512.71 g/mol. Its IUPAC name is (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one
PubChem CID123648867
Molecular FormulaC34H41FN2O
Molecular Weight512.71 g/mol
Exact Mass512.32
IUPAC Name(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one
SMILESCC/C=C(C)\C(=C\C(=O)CC1=CCCCC(=CC2=NC=CC=CC2)CC1)\N=C(/CC)c1ccc(F)c(C)c1
InChIInChI=1S/C34H41FN2O/c1-5-12-25(3)34(37-33(6-2)29-18-19-32(35)26(4)21-29)24-31(38)23-28-14-10-9-13-27(16-17-28)22-30-15-8-7-11-20-36-30/h7-8,11-12,14,18-22,24H,5-6,9-10,13,15-17,23H2,1-4H3/b25-12-,27-22?,28-14?,34-24-,37-33+
InChIKeyNKPCTLLZMROORR-ULHUTODESA-N
XLogP9.26
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one?
The IUPAC name of (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one (CID 123648867) is (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one.
What is the SMILES notation for (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one?
The canonical SMILES for (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one is CC/C=C(C)\C(=C\C(=O)CC1=CCCCC(=CC2=NC=CC=CC2)CC1)\N=C(/CC)c1ccc(F)c(C)c1.
What is the InChIKey of (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one?
The InChIKey is NKPCTLLZMROORR-ULHUTODESA-N. The full InChI is InChI=1S/C34H41FN2O/c1-5-12-25(3)34(37-33(6-2)29-18-19-32(35)26(4)21-29)24-31(38)23-28-14-10-9-13-27(16-17-28)22-30-15-8-7-11-20-36-30/h7-8,11-12,14,18-22,24H,5-6,9-10,13,15-17,23H2,1-4H3/b25-12-,27-22?,28-14?,34-24-,37-33+.
What are the key properties of (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one?
(3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one has a molecular weight of 512.71 g/mol, XLogP of 9.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-[6-(3H-azepin-2-ylmethylidene)cycloocten-1-yl]-4-[1-(4-fluoro-3-methylphenyl)propylideneamino]-5-methylocta-3,5-dien-2-one is sourced from PubChem (CID 123648867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).