(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one

C19H22N2O — CID 927529

IUPAC(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one
SMILESO=C1C=CC2=N[C@@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1
InChIInChI=1S/C19H22N2O/c22-15-8-9-16-18(12-15)21-17-7-2-1-5-13(17)11-14-6-3-4-10-19(14,21)20-16/h8-9,12,14H,1-7,10-11H2/t14-,19-/m1/s1
InChIKeyDDBSWDOVRIISKC-AUUYWEPGSA-N
MW294.40 g/mol
LogP3.88
Rot. Bonds

About (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one

(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one (PubChem CID 927529) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one.

Molecular Properties

Compound Name(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one
PubChem CID927529
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one
SMILESO=C1C=CC2=N[C@@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1
InChIInChI=1S/C19H22N2O/c22-15-8-9-16-18(12-15)21-17-7-2-1-5-13(17)11-14-6-3-4-10-19(14,21)20-16/h8-9,12,14H,1-7,10-11H2/t14-,19-/m1/s1
InChIKeyDDBSWDOVRIISKC-AUUYWEPGSA-N
XLogP3.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,6R)-N-cyclohexyl-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-imine
CID 6580318
[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
CID 7351100
[(1R,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
CID 7351101
19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene
CID 12024787
17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene
CID 3777516
2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one
CID 3810201
2-[(1R,6S,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 98127997
2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
CID 3770419
7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one
CID 3609598
3a-methyl-2-methylidene-3,5,6,7,8,8a-hexahydro-1H-azulen-4-one
CID 130031618
(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
CID 40995067
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one?
The IUPAC name of (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one (CID 927529) is (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one.
What is the SMILES notation for (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one?
The canonical SMILES for (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one is O=C1C=CC2=N[C@@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1.
What is the InChIKey of (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one?
The InChIKey is DDBSWDOVRIISKC-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H22N2O/c22-15-8-9-16-18(12-15)21-17-7-2-1-5-13(17)11-14-6-3-4-10-19(14,21)20-16/h8-9,12,14H,1-7,10-11H2/t14-,19-/m1/s1.
What are the key properties of (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one?
(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one has a molecular weight of 294.40 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one is sourced from PubChem (CID 927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).