(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one

C24H22ClN5O3 — CID 130289641

IUPAC(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)C(=O)C[C@H]2C)c1
InChIInChI=1S/C24H22ClN5O3/c1-15-4-6-20(30-9-3-8-26-30)18(12-15)23(32)28-10-11-29(22(31)13-16(28)2)24-27-19-14-17(25)5-7-21(19)33-24/h3-9,12,14,16H,10-11,13H2,1-2H3/t16-/m1/s1
InChIKeyRSHWUXAUJVRRPU-MRXNPFEDSA-N
MW463.93 g/mol
LogP4.24
Rot. Bonds3

About (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one

(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one (PubChem CID 130289641) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one
PubChem CID130289641
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)C(=O)C[C@H]2C)c1
InChIInChI=1S/C24H22ClN5O3/c1-15-4-6-20(30-9-3-8-26-30)18(12-15)23(32)28-10-11-29(22(31)13-16(28)2)24-27-19-14-17(25)5-7-21(19)33-24/h3-9,12,14,16H,10-11,13H2,1-2H3/t16-/m1/s1
InChIKeyRSHWUXAUJVRRPU-MRXNPFEDSA-N
XLogP4.24
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[(2S)-4-(1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24815213
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664257
1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712938
[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 71553570
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
CID 159332922
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127611
[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 57405646
[(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
[4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291459
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291457
3,8-diazabicyclo[4.2.0]octan-8-yl-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 67983474

Frequently Asked Questions

What is the IUPAC name of (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one (CID 130289641) is (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one is Cc1ccc(-n2cccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)C(=O)C[C@H]2C)c1.
What is the InChIKey of (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is RSHWUXAUJVRRPU-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-15-4-6-20(30-9-3-8-26-30)18(12-15)23(32)28-10-11-29(22(31)13-16(28)2)24-27-19-14-17(25)5-7-21(19)33-24/h3-9,12,14,16H,10-11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one?
(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 463.93 g/mol, XLogP of 4.24, 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-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 130289641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).