[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C27H25N3O3 — CID 38861430

IUPAC[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)c1
InChIInChI=1S/C27H25N3O3/c1-19-7-5-10-21(17-19)26(31)29-13-6-14-30(16-15-29)27(32)22-11-12-24-23(18-22)25(33-28-24)20-8-3-2-4-9-20/h2-5,7-12,17-18H,6,13-16H2,1H3
InChIKeyBKHNAHRDKYXGPZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.79
Rot. Bonds3

About [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 38861430) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID38861430
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)c1
InChIInChI=1S/C27H25N3O3/c1-19-7-5-10-21(17-19)26(31)29-13-6-14-30(16-15-29)27(32)22-11-12-24-23(18-22)25(33-28-24)20-8-3-2-4-9-20/h2-5,7-12,17-18H,6,13-16H2,1H3
InChIKeyBKHNAHRDKYXGPZ-UHFFFAOYSA-N
XLogP4.79
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122341313
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 38861430) is [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)c1.
What is the InChIKey of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is BKHNAHRDKYXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-7-5-10-21(17-19)26(31)29-13-6-14-30(16-15-29)27(32)22-11-12-24-23(18-22)25(33-28-24)20-8-3-2-4-9-20/h2-5,7-12,17-18H,6,13-16H2,1H3.
What are the key properties of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 439.52 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 38861430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).