(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride

C21H24ClN3O3 — CID 172912455

IUPAC(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C21H23N3O3.ClH/c25-18-8-13-3-1-2-4-15(13)19(18)23-20(26)16-5-6-17-14-7-12(9-22-10-14)11-24(17)21(16)27;/h1-6,12,14,18-19,22,25H,7-11H2,(H,23,26);1H/t12-,14+,18-,19+;/m0./s1
InChIKeyMHEFSZBPYZIXIU-KPMKMFBUSA-N
MW401.89 g/mol
LogP1.36
Rot. Bonds2

About (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride

(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride (PubChem CID 172912455) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
PubChem CID172912455
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C21H23N3O3.ClH/c25-18-8-13-3-1-2-4-15(13)19(18)23-20(26)16-5-6-17-14-7-12(9-22-10-14)11-24(17)21(16)27;/h1-6,12,14,18-19,22,25H,7-11H2,(H,23,26);1H/t12-,14+,18-,19+;/m0./s1
InChIKeyMHEFSZBPYZIXIU-KPMKMFBUSA-N
XLogP1.36
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride with MolForge

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Related Compounds

(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172671683
(1R,9S)-6-oxo-N-(3-phenylmethoxycyclobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670476
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910457
(1R,9S)-6-oxo-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172667935
(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172912317
(1R,9S)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172656748
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 103816808
(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172660617
(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912288
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-pyrazol-1-ylbenzamide
CID 75470175
(1R,9S)-5-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669005

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
The IUPAC name of (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride (CID 172912455) is (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride.
What is the SMILES notation for (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
The canonical SMILES for (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
The InChIKey is MHEFSZBPYZIXIU-KPMKMFBUSA-N. The full InChI is InChI=1S/C21H23N3O3.ClH/c25-18-8-13-3-1-2-4-15(13)19(18)23-20(26)16-5-6-17-14-7-12(9-22-10-14)11-24(17)21(16)27;/h1-6,12,14,18-19,22,25H,7-11H2,(H,23,26);1H/t12-,14+,18-,19+;/m0./s1.
What are the key properties of (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride is sourced from PubChem (CID 172912455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).