(3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one

C19H15NO3 — CID 56600910

IUPAC(3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one
SMILESO=c1oc2ccccc2c2c1N[C@@H]1c3ccccc3OC[C@@H]1C2
InChIInChI=1S/C19H15NO3/c21-19-18-14(12-5-1-4-8-16(12)23-19)9-11-10-22-15-7-3-2-6-13(15)17(11)20-18/h1-8,11,17,20H,9-10H2/t11-,17-/m0/s1
InChIKeyCIBZSJLTQCFHLQ-GTNSWQLSSA-N
MW305.33 g/mol
LogP3.51
Rot. Bonds

About (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one

(3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one (PubChem CID 56600910) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one.

Molecular Properties

Compound Name(3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one
PubChem CID56600910
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name(3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one
SMILESO=c1oc2ccccc2c2c1N[C@@H]1c3ccccc3OC[C@@H]1C2
InChIInChI=1S/C19H15NO3/c21-19-18-14(12-5-1-4-8-16(12)23-19)9-11-10-22-15-7-3-2-6-13(15)17(11)20-18/h1-8,11,17,20H,9-10H2/t11-,17-/m0/s1
InChIKeyCIBZSJLTQCFHLQ-GTNSWQLSSA-N
XLogP3.51
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-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

6a,7,12,12a-tetrahydro-6H-chromeno[4,3-b]quinoline-9-carboxamide
CID 69219851
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 169308199
(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione
CID 56601692
bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene
CID 164976071
1-methyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
CID 12051006
1,2,3,4-tetrahydrochromeno[3,4-c]pyridin-5-one
CID 13136922
(4aR,10bS)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine;hydrochloride
CID 175798216
(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 25135611
2-methyl-1,2-dihydrothieno[2,3-c]chromen-4-one
CID 15921865
(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
CID 15417282
4-methyl-3-(2-methyl-1-benzofuran-3-yl)-3,4-dihydro-2H-chromene
CID 23542478
2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 141108522

Frequently Asked Questions

What is the IUPAC name of (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one?
The IUPAC name of (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one (CID 56600910) is (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one.
What is the SMILES notation for (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one?
The canonical SMILES for (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one is O=c1oc2ccccc2c2c1N[C@@H]1c3ccccc3OC[C@@H]1C2.
What is the InChIKey of (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one?
The InChIKey is CIBZSJLTQCFHLQ-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H15NO3/c21-19-18-14(12-5-1-4-8-16(12)23-19)9-11-10-22-15-7-3-2-6-13(15)17(11)20-18/h1-8,11,17,20H,9-10H2/t11-,17-/m0/s1.
What are the key properties of (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one?
(3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one has a molecular weight of 305.33 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12R)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaen-22-one is sourced from PubChem (CID 56600910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).