[(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C16H21N5O — CID 58386835

IUPAC[(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCNCC[C@H]2C)c1
InChIInChI=1S/C16H21N5O/c1-12-3-4-15(21-18-7-8-19-21)14(11-12)16(22)20-10-9-17-6-5-13(20)2/h3-4,7-8,11,13,17H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyFURCQDWTOXYTNN-CYBMUJFWSA-N
MW299.38 g/mol
LogP1.40
Rot. Bonds2

About [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 58386835) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID58386835
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCNCC[C@H]2C)c1
InChIInChI=1S/C16H21N5O/c1-12-3-4-15(21-18-7-8-19-21)14(11-12)16(22)20-10-9-17-6-5-13(20)2/h3-4,7-8,11,13,17H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyFURCQDWTOXYTNN-CYBMUJFWSA-N
XLogP1.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9150566, Ref. 4
CID 89560395
US9150566, Ref. 2
CID 89560421
(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(naphthalen-2-yl)-1,4-diazepan-1-yl)methanone
CID 44219762
17-(Triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one
CID 44574257
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-one
CID 90654345
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one
CID 90654346
US10196383, Example 1
CID 137137550
US10196383, Example 2
CID 137137562
US9828368, Example 72
CID 117858117
US9828368, Example 73
CID 117864126
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(5-phenylpyrazolidin-3-yl)pyrrolidin-1-yl]methanone
CID 134611818
4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-3-carbonitrile
CID 145996375

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 58386835) is [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCNCC[C@H]2C)c1.
What is the InChIKey of [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is FURCQDWTOXYTNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-3-4-15(21-18-7-8-19-21)14(11-12)16(22)20-10-9-17-6-5-13(20)2/h3-4,7-8,11,13,17H,5-6,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 58386835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).