1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one

C21H27N2O2P — CID 135135287

IUPAC1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one
SMILESO=C1CCN(C(=O)c2ccccccccc2)C2CCCN(P)CCC12
InChIInChI=1S/C21H27N2O2P/c24-20-13-16-23(19-11-8-14-22(26)15-12-18(19)20)21(25)17-9-6-4-2-1-3-5-7-10-17/h1-7,9-10,18-19H,8,11-16,26H2/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,9-6+,10-7-,17-9+,17-10+
InChIKeySBXFVEGNBJFHJU-USMYXDQCSA-N
MW370.43 g/mol
LogP3.49
Rot. Bonds1

About 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one

1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one (PubChem CID 135135287) has the molecular formula C21H27N2O2P and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one.

Molecular Properties

Compound Name1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one
PubChem CID135135287
Molecular FormulaC21H27N2O2P
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one
SMILESO=C1CCN(C(=O)c2ccccccccc2)C2CCCN(P)CCC12
InChIInChI=1S/C21H27N2O2P/c24-20-13-16-23(19-11-8-14-22(26)15-12-18(19)20)21(25)17-9-6-4-2-1-3-5-7-10-17/h1-7,9-10,18-19H,8,11-16,26H2/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,9-6+,10-7-,17-9+,17-10+
InChIKeySBXFVEGNBJFHJU-USMYXDQCSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one with MolForge

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Related Compounds

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CID 1269766
(4aR,8aR)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 1269767
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CID 70163799
2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79539470
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256
1-benzoyl-2-phenylpyrrolidin-3-one
CID 571274
2-[1-(4-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79538176
1-(5-phenyl-1,2-oxazole-3-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 4775686
2-[1-(3-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79539412
(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
CID 22868577
3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl(phenyl)methanone
CID 21310591

Frequently Asked Questions

What is the IUPAC name of 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one?
The IUPAC name of 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one (CID 135135287) is 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one.
What is the SMILES notation for 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one?
The canonical SMILES for 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one is O=C1CCN(C(=O)c2ccccccccc2)C2CCCN(P)CCC12.
What is the InChIKey of 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one?
The InChIKey is SBXFVEGNBJFHJU-USMYXDQCSA-N. The full InChI is InChI=1S/C21H27N2O2P/c24-20-13-16-23(19-11-8-14-22(26)15-12-18(19)20)21(25)17-9-6-4-2-1-3-5-7-10-17/h1-7,9-10,18-19H,8,11-16,26H2/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,9-6+,10-7-,17-9+,17-10+.
What are the key properties of 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one?
1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one has a molecular weight of 370.43 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one is sourced from PubChem (CID 135135287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).