6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one

C20H25N3O4 — CID 110807060

IUPAC6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)oc2c1)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H25N3O4/c24-18(14-5-2-1-3-6-14)22-9-4-10-23(12-11-22)19(25)15-7-8-16-17(13-15)27-20(26)21-16/h7-8,13-14H,1-6,9-12H2,(H,21,26)
InChIKeySHCMJRMHMXDCBP-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.38
Rot. Bonds2

About 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one

6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110807060) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID110807060
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)oc2c1)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H25N3O4/c24-18(14-5-2-1-3-6-14)22-9-4-10-23(12-11-22)19(25)15-7-8-16-17(13-15)27-20(26)21-16/h7-8,13-14H,1-6,9-12H2,(H,21,26)
InChIKeySHCMJRMHMXDCBP-UHFFFAOYSA-N
XLogP2.38
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 167868688
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 110807060) is 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(c1ccc2[nH]c(=O)oc2c1)N1CCCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SHCMJRMHMXDCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-18(14-5-2-1-3-6-14)22-9-4-10-23(12-11-22)19(25)15-7-8-16-17(13-15)27-20(26)21-16/h7-8,13-14H,1-6,9-12H2,(H,21,26).
What are the key properties of 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 371.44 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110807060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).