[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

C21H25N5O2 — CID 163311949

IUPAC[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1CCCN(c3nc4ccccc4o3)CC1)CCCC2
InChIInChI=1S/C21H25N5O2/c1-24-19(15-7-2-3-8-16(15)23-24)20(27)25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h4-5,9-10H,2-3,6-8,11-14H2,1H3
InChIKeyKZMBSBWUUJSTQT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.79
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (PubChem CID 163311949) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
PubChem CID163311949
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
SMILESCn1nc2c(c1C(=O)N1CCCN(c3nc4ccccc4o3)CC1)CCCC2
InChIInChI=1S/C21H25N5O2/c1-24-19(15-7-2-3-8-16(15)23-24)20(27)25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h4-5,9-10H,2-3,6-8,11-14H2,1H3
InChIKeyKZMBSBWUUJSTQT-UHFFFAOYSA-N
XLogP2.79
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 138379830
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157012907
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 157014503
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 95882779
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
(2-amino-5-methyl-1H-imidazol-4-yl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 166613008

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone (CID 163311949) is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is Cn1nc2c(c1C(=O)N1CCCN(c3nc4ccccc4o3)CC1)CCCC2.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
The InChIKey is KZMBSBWUUJSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-24-19(15-7-2-3-8-16(15)23-24)20(27)25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h4-5,9-10H,2-3,6-8,11-14H2,1H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone?
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone is sourced from PubChem (CID 163311949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).