[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C21H21N5O3 — CID 157014503

IUPAC[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)c2c(C)noc2n1
InChIInChI=1S/C21H21N5O3/c1-13-12-15(18-14(2)24-29-19(18)22-13)20(27)25-8-5-9-26(11-10-25)21-23-16-6-3-4-7-17(16)28-21/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyUINOXUIPVVFYTN-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.33
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 157014503) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID157014503
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)c2c(C)noc2n1
InChIInChI=1S/C21H21N5O3/c1-13-12-15(18-14(2)24-29-19(18)22-13)20(27)25-8-5-9-26(11-10-25)21-23-16-6-3-4-7-17(16)28-21/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyUINOXUIPVVFYTN-UHFFFAOYSA-N
XLogP3.33
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone with MolForge

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Related Compounds

[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
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]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51302006
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157012907
1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
ethyl 4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 36860748
[6-methyl-3-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]-piperidin-1-ylmethanone
CID 171315436
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 163311949
(4R)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 129466778
methyl 2-(2-chlorophenyl)-2-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetate
CID 42932123

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [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) is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)c2c(C)noc2n1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is UINOXUIPVVFYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-12-15(18-14(2)24-29-19(18)22-13)20(27)25-8-5-9-26(11-10-25)21-23-16-6-3-4-7-17(16)28-21/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 391.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 157014503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).