cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone

C18H21N3O3 — CID 110806533

IUPACcyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)C4CC4)CC3)cc2o1
InChIInChI=1S/C18H21N3O3/c1-12-19-15-6-5-14(11-16(15)24-12)18(23)21-8-2-7-20(9-10-21)17(22)13-3-4-13/h5-6,11,13H,2-4,7-10H2,1H3
InChIKeyQYYQZCYDDBZCHS-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.22
Rot. Bonds2

About cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110806533) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110806533
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)C4CC4)CC3)cc2o1
InChIInChI=1S/C18H21N3O3/c1-12-19-15-6-5-14(11-16(15)24-12)18(23)21-8-2-7-20(9-10-21)17(22)13-3-4-13/h5-6,11,13H,2-4,7-10H2,1H3
InChIKeyQYYQZCYDDBZCHS-UHFFFAOYSA-N
XLogP2.22
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 154741721
cyclopropyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806430
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
cyclopropyl-[4-[4-(6-fluoro-1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone
CID 123320554
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
[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
(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110806533) is cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCCN(C(=O)C4CC4)CC3)cc2o1.
What is the InChIKey of cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QYYQZCYDDBZCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-19-15-6-5-14(11-16(15)24-12)18(23)21-8-2-7-20(9-10-21)17(22)13-3-4-13/h5-6,11,13H,2-4,7-10H2,1H3.
What are the key properties of cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110806533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).