(1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H24N6O — CID 99976505

IUPAC(1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN([C@H](c2ccccc2)c2nnnn2-c2ccccc2)C1
InChIInChI=1S/C25H24N6O/c32-23-13-7-12-22-20-14-18(16-30(22)23)15-29(17-20)24(19-8-3-1-4-9-19)25-26-27-28-31(25)21-10-5-2-6-11-21/h1-13,18,20,24H,14-17H2/t18-,20+,24-/m1/s1
InChIKeyMTAIYTIOQSSQHB-LJFZDNNRSA-N
MW424.51 g/mol
LogP3.03
Rot. Bonds4

About (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99976505) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99976505
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name(1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN([C@H](c2ccccc2)c2nnnn2-c2ccccc2)C1
InChIInChI=1S/C25H24N6O/c32-23-13-7-12-22-20-14-18(16-30(22)23)15-29(17-20)24(19-8-3-1-4-9-19)25-26-27-28-31(25)21-10-5-2-6-11-21/h1-13,18,20,24H,14-17H2/t18-,20+,24-/m1/s1
InChIKeyMTAIYTIOQSSQHB-LJFZDNNRSA-N
XLogP3.03
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4148823
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152521
2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid
CID 74836619
2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-(2-phenyl-1H-indol-3-yl)acetic acid
CID 154808816
(2S)-2-(1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98139860
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
(2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid
CID 98894268
(1S,9S)-6-oxo-N-(1-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 154808315
(2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile
CID 98135367
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 42647749

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99976505) is (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN([C@H](c2ccccc2)c2nnnn2-c2ccccc2)C1.
What is the InChIKey of (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MTAIYTIOQSSQHB-LJFZDNNRSA-N. The full InChI is InChI=1S/C25H24N6O/c32-23-13-7-12-22-20-14-18(16-30(22)23)15-29(17-20)24(19-8-3-1-4-9-19)25-26-27-28-31(25)21-10-5-2-6-11-21/h1-13,18,20,24H,14-17H2/t18-,20+,24-/m1/s1.
What are the key properties of (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 424.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[(R)-phenyl-(1-phenyltetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99976505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).