N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride

C22H24ClN5O2 — CID 171711922

IUPACN-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride
SMILESCl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21)c1ccccc1-n1cccn1
InChIInChI=1S/C22H23N5O2.ClH/c28-21-8-3-7-18-15-11-16(13-23-12-15)20(27(18)21)14-24-22(29)17-5-1-2-6-19(17)26-10-4-9-25-26;/h1-10,15-16,20,23H,11-14H2,(H,24,29);1H/t15-,16+,20+;/m1./s1
InChIKeyWEIIHGLQPWYXAZ-OZNMLVFBSA-N
MW425.92 g/mol
LogP2.13
Rot. Bonds4

About N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride

N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride (PubChem CID 171711922) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride
PubChem CID171711922
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride
SMILESCl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21)c1ccccc1-n1cccn1
InChIInChI=1S/C22H23N5O2.ClH/c28-21-8-3-7-18-15-11-16(13-23-12-15)20(27(18)21)14-24-22(29)17-5-1-2-6-19(17)26-10-4-9-25-26;/h1-10,15-16,20,23H,11-14H2,(H,24,29);1H/t15-,16+,20+;/m1./s1
InChIKeyWEIIHGLQPWYXAZ-OZNMLVFBSA-N
XLogP2.13
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171709681
3-(2-methyl-1,3-thiazol-4-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]propanamide;hydrochloride
CID 171710319
N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride
CID 171325197
(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171708012
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyrazol-1-ylbenzamide
CID 99320484
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-pyrazol-1-ylbenzamide
CID 111663006
N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride
CID 171712977
N-[(6,6-dimethyloxan-2-yl)methyl]-2-pyrazol-1-ylbenzamide
CID 136567701
N-hexyl-2-pyrazol-1-ylbenzamide
CID 47213393
N-[(2R)-2-anilinopropyl]-2-pyrazol-1-ylbenzamide
CID 95787834
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-pyrazol-1-ylbenzamide
CID 86828734
N-[[(1R,8R,9S)-11-(2-cyanobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169416693

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride?
The IUPAC name of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride (CID 171711922) is N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride?
The canonical SMILES for N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride is Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21)c1ccccc1-n1cccn1.
What is the InChIKey of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride?
The InChIKey is WEIIHGLQPWYXAZ-OZNMLVFBSA-N. The full InChI is InChI=1S/C22H23N5O2.ClH/c28-21-8-3-7-18-15-11-16(13-23-12-15)20(27(18)21)14-24-22(29)17-5-1-2-6-19(17)26-10-4-9-25-26;/h1-10,15-16,20,23H,11-14H2,(H,24,29);1H/t15-,16+,20+;/m1./s1.
What are the key properties of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride?
N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 171711922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).