1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone

C20H26N4O — CID 139020823

IUPAC1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
SMILESC[C@H]1CN(C)c2ccccc2CN1C(=O)Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H26N4O/c1-14-12-23(2)19-10-6-3-7-15(19)13-24(14)20(25)11-18-16-8-4-5-9-17(16)21-22-18/h3,6-7,10,14H,4-5,8-9,11-13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyUVPHWEWNARVOQR-AWEZNQCLSA-N
MW338.45 g/mol
LogP2.70
Rot. Bonds2

About 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone

1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone (PubChem CID 139020823) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
PubChem CID139020823
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
SMILESC[C@H]1CN(C)c2ccccc2CN1C(=O)Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H26N4O/c1-14-12-23(2)19-10-6-3-7-15(19)13-24(14)20(25)11-18-16-8-4-5-9-17(16)21-22-18/h3,6-7,10,14H,4-5,8-9,11-13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyUVPHWEWNARVOQR-AWEZNQCLSA-N
XLogP2.70
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone with MolForge

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Related Compounds

3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 126785115
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 96569671
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 96569665
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99817940
3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 96534375
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597206
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119893292
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]propan-1-one
CID 50958802

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
The IUPAC name of 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone (CID 139020823) is 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone is C[C@H]1CN(C)c2ccccc2CN1C(=O)Cc1n[nH]c2c1CCCC2.
What is the InChIKey of 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
The InChIKey is UVPHWEWNARVOQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-12-23(2)19-10-6-3-7-15(19)13-24(14)20(25)11-18-16-8-4-5-9-17(16)21-22-18/h3,6-7,10,14H,4-5,8-9,11-13H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 139020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).