[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C21H23ClN6O — CID 134287151

IUPAC[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3cncc(Cl)c3)CC[C@H]2C)c1
InChIInChI=1S/C21H23ClN6O/c1-15-3-4-20(28-24-6-7-25-28)19(11-15)21(29)27-10-9-26(8-5-16(27)2)18-12-17(22)13-23-14-18/h3-4,6-7,11-14,16H,5,8-10H2,1-2H3/t16-/m1/s1
InChIKeyRSFWMYAKFDNIKA-MRXNPFEDSA-N
MW410.91 g/mol
LogP3.37
Rot. Bonds3

About [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134287151) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID134287151
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3cncc(Cl)c3)CC[C@H]2C)c1
InChIInChI=1S/C21H23ClN6O/c1-15-3-4-20(28-24-6-7-25-28)19(11-15)21(29)27-10-9-26(8-5-16(27)2)18-12-17(22)13-23-14-18/h3-4,6-7,11-14,16H,5,8-10H2,1-2H3/t16-/m1/s1
InChIKeyRSFWMYAKFDNIKA-MRXNPFEDSA-N
XLogP3.37
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134572796
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168
[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964936
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67997213
[4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123534011
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 155928945
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861

Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 134287151) is [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3cncc(Cl)c3)CC[C@H]2C)c1.
What is the InChIKey of [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RSFWMYAKFDNIKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-15-3-4-20(28-24-6-7-25-28)19(11-15)21(29)27-10-9-26(8-5-16(27)2)18-12-17(22)13-23-14-18/h3-4,6-7,11-14,16H,5,8-10H2,1-2H3/t16-/m1/s1.
What are the key properties of [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 410.91 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134287151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).