N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide

C29H34N3OP — CID 143000983

IUPACN-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2c(nc1CC1CCCCC1)C1=C(C=C(P)CC=C1)CC2
InChIInChI=1S/C29H34N3OP/c33-27(17-14-20-8-3-1-4-9-20)32-29-26(18-21-10-5-2-6-11-21)30-28-24-13-7-12-23(34)19-22(24)15-16-25(28)31-29/h1,3-4,7-9,13,19,21H,2,5-6,10-12,14-18,34H2,(H,31,32,33)
InChIKeyGTWFVVWFBUHAFC-UHFFFAOYSA-N
MW471.59 g/mol
LogP6.59
Rot. Bonds6

About N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide

N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide (PubChem CID 143000983) has the molecular formula C29H34N3OP and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide
PubChem CID143000983
Molecular FormulaC29H34N3OP
Molecular Weight471.59 g/mol
Exact Mass471.24
IUPAC NameN-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2c(nc1CC1CCCCC1)C1=C(C=C(P)CC=C1)CC2
InChIInChI=1S/C29H34N3OP/c33-27(17-14-20-8-3-1-4-9-20)32-29-26(18-21-10-5-2-6-11-21)30-28-24-13-7-12-23(34)19-22(24)15-16-25(28)31-29/h1,3-4,7-9,13,19,21H,2,5-6,10-12,14-18,34H2,(H,31,32,33)
InChIKeyGTWFVVWFBUHAFC-UHFFFAOYSA-N
XLogP6.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
CID 123456382
N-[2-(cyclohexylmethyl)-8-nitroso-5,6-dihydrobenzo[f]quinoxalin-3-yl]benzamide
CID 143001082
N-[8-amino-2-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrobenzo[f]quinoxalin-3-yl]-3-phenylpropanamide
CID 143000635
N-[2-(cyclohexylmethyl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-hydroxyphenyl)acetamide
CID 70830338
N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
CID 123742162
N-(3-benzyl-7-hydroxy-9H-indeno[1,2-b]pyrazin-2-yl)-2-cyclohexylacetamide
CID 136625070
N-[2-(cyclopentylmethyl)-8-hydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
CID 136625388
N-[2-(cyclohexylmethyl)-8-methoxy-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-fluorophenyl)acetamide
CID 143000512
N-(3-benzyl-7-hydroxy-9H-indeno[1,2-b]pyrazin-2-yl)-3-phenylpropanamide
CID 140639333
ethane;N-[2-[(3-ethylcycloheptyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-3-methylbutanamide
CID 143000273
N-[2-(cyclopentylmethyl)-8-(hydroxymethyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123742818
N-[3-(cyclohexylmethyl)-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-phenylacetamide
CID 123882448

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide (CID 143000983) is N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2c(nc1CC1CCCCC1)C1=C(C=C(P)CC=C1)CC2.
What is the InChIKey of N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide?
The InChIKey is GTWFVVWFBUHAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3OP/c33-27(17-14-20-8-3-1-4-9-20)32-29-26(18-21-10-5-2-6-11-21)30-28-24-13-7-12-23(34)19-22(24)15-16-25(28)31-29/h1,3-4,7-9,13,19,21H,2,5-6,10-12,14-18,34H2,(H,31,32,33).
What are the key properties of N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide?
N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide has a molecular weight of 471.59 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethyl)-8-phosphanyl-6,9-dihydro-5H-cyclohepta[f]quinoxalin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 143000983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).