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

C19H18N4O4 — CID 110808610

IUPAC6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccncc1)N1CCCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C19H18N4O4/c24-17(13-4-6-20-7-5-13)22-8-1-9-23(11-10-22)18(25)14-2-3-15-16(12-14)27-19(26)21-15/h2-7,12H,1,8-11H2,(H,21,26)
InChIKeyRLPWOGSQMYGFGK-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.50
Rot. Bonds2

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

6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110808610) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID110808610
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccncc1)N1CCCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C19H18N4O4/c24-17(13-4-6-20-7-5-13)22-8-1-9-23(11-10-22)18(25)14-2-3-15-16(12-14)27-19(26)21-15/h2-7,12H,1,8-11H2,(H,21,26)
InChIKeyRLPWOGSQMYGFGK-UHFFFAOYSA-N
XLogP1.50
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
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
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110815817
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 139450362
6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400173

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 110808610) is 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(c1ccncc1)N1CCCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RLPWOGSQMYGFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-17(13-4-6-20-7-5-13)22-8-1-9-23(11-10-22)18(25)14-2-3-15-16(12-14)27-19(26)21-15/h2-7,12H,1,8-11H2,(H,21,26).
What are the key properties of 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 366.38 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110808610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).