(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H23N5O3 — CID 99982519

IUPAC(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H23N5O3/c29-20-7-3-6-19-15-8-14(11-27(19)20)10-26(12-15)23(31)16-9-21(30)28(13-16)22-17-4-1-2-5-18(17)24-25-22/h1-7,14-16H,8-13H2,(H,24,25)/t14-,15+,16+/m0/s1
InChIKeyAWVJYSKVJIYXCY-ARFHVFGLSA-N
MW417.47 g/mol
LogP1.72
Rot. Bonds2

About (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982519) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99982519
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H23N5O3/c29-20-7-3-6-19-15-8-14(11-27(19)20)10-26(12-15)23(31)16-9-21(30)28(13-16)22-17-4-1-2-5-18(17)24-25-22/h1-7,14-16H,8-13H2,(H,24,25)/t14-,15+,16+/m0/s1
InChIKeyAWVJYSKVJIYXCY-ARFHVFGLSA-N
XLogP1.72
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99997638
(1S,9R)-11-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51894463
(1R,9S)-11-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99981395
(3R)-1-(1H-indazol-3-yl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 97264841
(1R,9S)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 132760919
(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
1-(1H-indazol-3-yl)-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 75465534
1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione
CID 7117276
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50951679
(3R)-N-(2-hydroxyethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 97266662
(1S,9R)-11-[(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 129490742

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982519) is (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AWVJYSKVJIYXCY-ARFHVFGLSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-20-7-3-6-19-15-8-14(11-27(19)20)10-26(12-15)23(31)16-9-21(30)28(13-16)22-17-4-1-2-5-18(17)24-25-22/h1-7,14-16H,8-13H2,(H,24,25)/t14-,15+,16+/m0/s1.
What are the key properties of (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.47 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(3R)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).