6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one

C34H39FN2O — CID 123962081

IUPAC6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one
SMILESC=c1c(=CCC(CC)C(C)C)c2c(c(=O)n1CC)C/N=C(/c1ccc(F)cc1)C=C(Cc1ccccc1)C2
InChIInChI=1S/C34H39FN2O/c1-6-27(23(3)4)15-18-30-24(5)37(7-2)34(38)32-22-36-33(28-13-16-29(35)17-14-28)21-26(20-31(30)32)19-25-11-9-8-10-12-25/h8-14,16-18,21,23,27H,5-7,15,19-20,22H2,1-4H3/b26-21?,30-18?,36-33+
InChIKeyNKYCUKVXWDHYQP-LDNZQXCOSA-N
MW510.70 g/mol
LogP5.98
Rot. Bonds8

About 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one

6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one (PubChem CID 123962081) has the molecular formula C34H39FN2O and a molecular weight of 510.70 g/mol. Its IUPAC name is 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one.

Molecular Properties

Compound Name6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one
PubChem CID123962081
Molecular FormulaC34H39FN2O
Molecular Weight510.70 g/mol
Exact Mass510.30
IUPAC Name6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one
SMILESC=c1c(=CCC(CC)C(C)C)c2c(c(=O)n1CC)C/N=C(/c1ccc(F)cc1)C=C(Cc1ccccc1)C2
InChIInChI=1S/C34H39FN2O/c1-6-27(23(3)4)15-18-30-24(5)37(7-2)34(38)32-22-36-33(28-13-16-29(35)17-14-28)21-26(20-31(30)32)19-25-11-9-8-10-12-25/h8-14,16-18,21,23,27H,5-7,15,19-20,22H2,1-4H3/b26-21?,30-18?,36-33+
InChIKeyNKYCUKVXWDHYQP-LDNZQXCOSA-N
XLogP5.98
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
dilithium;carbanide;ethylbenzene;[4-[C-(3-fluorophenyl)-N-methylcarbonimidoyl]benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
CID 177143020
Dilithium;carbanide;ethylbenzene;[4-(3-fluorobenzenecarboximidoyl)benzene-5-id-1-yl]-[4-(phenyliminomethyl)piperidin-1-yl]methanone
CID 177143138

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one?
The IUPAC name of 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one (CID 123962081) is 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one.
What is the SMILES notation for 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one?
The canonical SMILES for 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one is C=c1c(=CCC(CC)C(C)C)c2c(c(=O)n1CC)C/N=C(/c1ccc(F)cc1)C=C(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one?
The InChIKey is NKYCUKVXWDHYQP-LDNZQXCOSA-N. The full InChI is InChI=1S/C34H39FN2O/c1-6-27(23(3)4)15-18-30-24(5)37(7-2)34(38)32-22-36-33(28-13-16-29(35)17-14-28)21-26(20-31(30)32)19-25-11-9-8-10-12-25/h8-14,16-18,21,23,27H,5-7,15,19-20,22H2,1-4H3/b26-21?,30-18?,36-33+.
What are the key properties of 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one?
6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one has a molecular weight of 510.70 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-ethyl-4-(3-ethyl-4-methylpentylidene)-8-(4-fluorophenyl)-3-methylidene-5,10-dihydropyrido[3,4-c]azocin-1-one is sourced from PubChem (CID 123962081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).