(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide

C16H21N5O2 — CID 124964373

IUPAC(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCN(C)C[C@@H](C(N)=O)C3)cc2[nH]1
InChIInChI=1S/C16H21N5O2/c1-10-18-13-4-3-11(7-14(13)19-10)16(23)21-6-5-20(2)8-12(9-21)15(17)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,17,22)(H,18,19)/t12-/m1/s1
InChIKeyHXDOZIDDWCIPAL-GFCCVEGCSA-N
MW315.38 g/mol
LogP0.36
Rot. Bonds2

About (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide

(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 124964373) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID124964373
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCN(C)C[C@@H](C(N)=O)C3)cc2[nH]1
InChIInChI=1S/C16H21N5O2/c1-10-18-13-4-3-11(7-14(13)19-10)16(23)21-6-5-20(2)8-12(9-21)15(17)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,17,22)(H,18,19)/t12-/m1/s1
InChIKeyHXDOZIDDWCIPAL-GFCCVEGCSA-N
XLogP0.36
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide with MolForge

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Related Compounds

(6S)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 124964374
(6R)-N,1-dimethyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125011280
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550

Frequently Asked Questions

What is the IUPAC name of (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide (CID 124964373) is (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide is Cc1nc2ccc(C(=O)N3CCN(C)C[C@@H](C(N)=O)C3)cc2[nH]1.
What is the InChIKey of (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is HXDOZIDDWCIPAL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10-18-13-4-3-11(7-14(13)19-10)16(23)21-6-5-20(2)8-12(9-21)15(17)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,17,22)(H,18,19)/t12-/m1/s1.
What are the key properties of (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide?
(6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-methyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124964373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).