(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

C24H26N2O3 — CID 99982689

IUPAC(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
SMILESCC(C)c1ccc2oc(=O)cc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1
InChIInChI=1S/C24H26N2O3/c1-15(2)17-6-7-22-20(9-17)18(10-24(28)29-22)13-25-11-16-8-19(14-25)21-4-3-5-23(27)26(21)12-16/h3-7,9-10,15-16,19H,8,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyHNQQIZKIRWUJKQ-QFBILLFUSA-N
MW390.48 g/mol
LogP3.70
Rot. Bonds3

About (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

(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 (PubChem CID 99982689) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99982689
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(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
SMILESCC(C)c1ccc2oc(=O)cc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1
InChIInChI=1S/C24H26N2O3/c1-15(2)17-6-7-22-20(9-17)18(10-24(28)29-22)13-25-11-16-8-19(14-25)21-4-3-5-23(27)26(21)12-16/h3-7,9-10,15-16,19H,8,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyHNQQIZKIRWUJKQ-QFBILLFUSA-N
XLogP3.70
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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
(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
4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
CID 4893279
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
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
(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
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc2oc(=O)cc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1.
What is the InChIKey of (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?
The InChIKey is HNQQIZKIRWUJKQ-QFBILLFUSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15(2)17-6-7-22-20(9-17)18(10-24(28)29-22)13-25-11-16-8-19(14-25)21-4-3-5-23(27)26(21)12-16/h3-7,9-10,15-16,19H,8,11-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99982689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).