(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N2O4 — CID 42648621

IUPAC(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(O)ccc2c(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)oc12
InChIInChI=1S/C22H22N2O4/c1-13-19(25)6-5-17-15(8-21(27)28-22(13)17)11-23-9-14-7-16(12-23)18-3-2-4-20(26)24(18)10-14/h2-6,8,14,16,25H,7,9-12H2,1H3/t14-,16-/m0/s1
InChIKeyWAODNQLSDGFDDI-HOCLYGCPSA-N
MW378.43 g/mol
LogP2.59
Rot. Bonds2

About (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 42648621) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID42648621
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(O)ccc2c(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)oc12
InChIInChI=1S/C22H22N2O4/c1-13-19(25)6-5-17-15(8-21(27)28-22(13)17)11-23-9-14-7-16(12-23)18-3-2-4-20(26)24(18)10-14/h2-6,8,14,16,25H,7,9-12H2,1H3/t14-,16-/m0/s1
InChIKeyWAODNQLSDGFDDI-HOCLYGCPSA-N
XLogP2.59
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9R)-11-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429190
(1S,9R)-11-[(7-hydroxy-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754530
(1R,9S)-11-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 43842381
11-[(6-chloro-4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162890772
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1R,9S)-11-[(2-oxo-6-propan-2-ylchromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982689
(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 30850429
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256667
11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135637983
(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162979493
11-[2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593176

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 42648621) is (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(O)ccc2c(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)oc12.
What is the InChIKey of (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WAODNQLSDGFDDI-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-19(25)6-5-17-15(8-21(27)28-22(13)17)11-23-9-14-7-16(12-23)18-3-2-4-20(26)24(18)10-14/h2-6,8,14,16,25H,7,9-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 42648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).