N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide

C18H21N3O2 — CID 171830338

IUPACN-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide
SMILES[2H]C([2H])([2H])c1cc(C(=O)NC[C@@H]2CCCO2)cc2c1-c1[nH]ncc1CC2
InChIInChI=1S/C18H21N3O2/c1-11-7-14(18(22)19-10-15-3-2-6-23-15)8-12-4-5-13-9-20-21-17(13)16(11)12/h7-9,15H,2-6,10H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1/i1D3
InChIKeyIJDSQRWBTKYDJN-VSLDJYOXSA-N
MW314.40 g/mol
LogP2.39
Rot. Bonds4

About N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide (PubChem CID 171830338) has the molecular formula C18H21N3O2 and a molecular weight of 314.40 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide
PubChem CID171830338
Molecular FormulaC18H21N3O2
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide
SMILES[2H]C([2H])([2H])c1cc(C(=O)NC[C@@H]2CCCO2)cc2c1-c1[nH]ncc1CC2
InChIInChI=1S/C18H21N3O2/c1-11-7-14(18(22)19-10-15-3-2-6-23-15)8-12-4-5-13-9-20-21-17(13)16(11)12/h7-9,15H,2-6,10H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1/i1D3
InChIKeyIJDSQRWBTKYDJN-VSLDJYOXSA-N
XLogP2.39
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide with MolForge

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Related Compounds

9-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide
CID 171830285
N-[[(2S)-oxolan-2-yl]methyl]-9-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-f]quinoline-7-carboxamide
CID 171830319
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
3-amino-5-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 113396103
3-amino-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 95369014
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
3,4-dimethyl-5-(methylsulfamoyl)-N-(oxolan-2-ylmethyl)benzamide
CID 51180585
N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489055
2-chloro-6-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 55042257

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide (CID 171830338) is N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide is [2H]C([2H])([2H])c1cc(C(=O)NC[C@@H]2CCCO2)cc2c1-c1[nH]ncc1CC2.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide?
The InChIKey is IJDSQRWBTKYDJN-VSLDJYOXSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11-7-14(18(22)19-10-15-3-2-6-23-15)8-12-4-5-13-9-20-21-17(13)16(11)12/h7-9,15H,2-6,10H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1/i1D3.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide has a molecular weight of 314.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-9-(trideuteriomethyl)-4,5-dihydro-1H-benzo[g]indazole-7-carboxamide is sourced from PubChem (CID 171830338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).