4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one

C14H15FN4O — CID 117102383

IUPAC4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESO=c1nc(Nc2ccc(F)cc2)c2c([nH]1)CCNCC2
InChIInChI=1S/C14H15FN4O/c15-9-1-3-10(4-2-9)17-13-11-5-7-16-8-6-12(11)18-14(20)19-13/h1-4,16H,5-8H2,(H2,17,18,19,20)
InChIKeyYKSLVOVWULIGIR-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.34
Rot. Bonds2

About 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one

4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (PubChem CID 117102383) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.

Molecular Properties

Compound Name4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
PubChem CID117102383
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESO=c1nc(Nc2ccc(F)cc2)c2c([nH]1)CCNCC2
InChIInChI=1S/C14H15FN4O/c15-9-1-3-10(4-2-9)17-13-11-5-7-16-8-6-12(11)18-14(20)19-13/h1-4,16H,5-8H2,(H2,17,18,19,20)
InChIKeyYKSLVOVWULIGIR-UHFFFAOYSA-N
XLogP1.34
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The IUPAC name of 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (CID 117102383) is 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.
What is the SMILES notation for 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The canonical SMILES for 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is O=c1nc(Nc2ccc(F)cc2)c2c([nH]1)CCNCC2.
What is the InChIKey of 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The InChIKey is YKSLVOVWULIGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O/c15-9-1-3-10(4-2-9)17-13-11-5-7-16-8-6-12(11)18-14(20)19-13/h1-4,16H,5-8H2,(H2,17,18,19,20).
What are the key properties of 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one has a molecular weight of 274.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is sourced from PubChem (CID 117102383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).