(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

C23H31N5O3 — CID 42362956

IUPAC(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCc1cccc(C(=O)N2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c1
InChIInChI=1S/C23H31N5O3/c1-15(2)20(24-22(29)18-8-12-31-14-18)21-26-25-19-7-9-27(10-11-28(19)21)23(30)17-6-4-5-16(3)13-17/h4-6,13,15,18,20H,7-12,14H2,1-3H3,(H,24,29)/t18-,20+/m1/s1
InChIKeyGFWAEXKRLOIJBI-QUCCMNQESA-N
MW425.53 g/mol
LogP2.13
Rot. Bonds5

About (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (PubChem CID 42362956) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
PubChem CID42362956
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCc1cccc(C(=O)N2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c1
InChIInChI=1S/C23H31N5O3/c1-15(2)20(24-22(29)18-8-12-31-14-18)21-26-25-19-7-9-27(10-11-28(19)21)23(30)17-6-4-5-16(3)13-17/h4-6,13,15,18,20H,7-12,14H2,1-3H3,(H,24,29)/t18-,20+/m1/s1
InChIKeyGFWAEXKRLOIJBI-QUCCMNQESA-N
XLogP2.13
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1R)-1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42376529
N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45241236
(3R)-N-[(1R)-1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26341316
(3S)-N-[(1S)-1-[7-[(Z)-2-fluoro-3-phenylprop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 25296177
(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42342716
(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 26338842
N-[2-methyl-1-[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45166451
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45177117
N-[1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45211329
(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42325672
N-[(1R)-2-methyl-1-[7-(4-oxochromene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
CID 42397869
N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 45211140

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (CID 42362956) is (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is Cc1cccc(C(=O)N2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)c1.
What is the InChIKey of (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The InChIKey is GFWAEXKRLOIJBI-QUCCMNQESA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(2)20(24-22(29)18-8-12-31-14-18)21-26-25-19-7-9-27(10-11-28(19)21)23(30)17-6-4-5-16(3)13-17/h4-6,13,15,18,20H,7-12,14H2,1-3H3,(H,24,29)/t18-,20+/m1/s1.
What are the key properties of (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is sourced from PubChem (CID 42362956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).