[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

C21H24N4O3 — CID 91793840

IUPAC[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCn4nc(C(O)C5CCC5)cc4C3)cc2o1
InChIInChI=1S/C21H24N4O3/c1-13-22-17-7-6-15(10-19(17)28-13)21(27)24-8-3-9-25-16(12-24)11-18(23-25)20(26)14-4-2-5-14/h6-7,10-11,14,20,26H,2-5,8-9,12H2,1H3
InChIKeyLHEFGUKAZWAVGS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.21
Rot. Bonds3

About [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 91793840) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID91793840
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCn4nc(C(O)C5CCC5)cc4C3)cc2o1
InChIInChI=1S/C21H24N4O3/c1-13-22-17-7-6-15(10-19(17)28-13)21(27)24-8-3-9-25-16(12-24)11-18(23-25)20(26)14-4-2-5-14/h6-7,10-11,14,20,26H,2-5,8-9,12H2,1H3
InChIKeyLHEFGUKAZWAVGS-UHFFFAOYSA-N
XLogP3.21
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 99974195
[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 91769037
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 91763529
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
CID 90649724
N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 172894668
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 91796644
1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99973939
(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 91788473
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91783364

Frequently Asked Questions

What is the IUPAC name of [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 91793840) is [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3CCCn4nc(C(O)C5CCC5)cc4C3)cc2o1.
What is the InChIKey of [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is LHEFGUKAZWAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-22-17-7-6-15(10-19(17)28-13)21(27)24-8-3-9-25-16(12-24)11-18(23-25)20(26)14-4-2-5-14/h6-7,10-11,14,20,26H,2-5,8-9,12H2,1H3.
What are the key properties of [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 380.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 91793840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).