2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

C16H18N4O — CID 136965872

IUPAC2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc32)nc2c1CCNCC2
InChIInChI=1S/C16H18N4O/c21-15-12-5-8-17-9-6-13(12)18-16(19-15)20-10-7-11-3-1-2-4-14(11)20/h1-4,17H,5-10H2,(H,18,19,21)
InChIKeyPNRFDXJBNUEUDA-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.15
Rot. Bonds1

About 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (PubChem CID 136965872) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
PubChem CID136965872
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCc3ccccc32)nc2c1CCNCC2
InChIInChI=1S/C16H18N4O/c21-15-12-5-8-17-9-6-13(12)18-16(19-15)20-10-7-11-3-1-2-4-14(11)20/h1-4,17H,5-10H2,(H,18,19,21)
InChIKeyPNRFDXJBNUEUDA-UHFFFAOYSA-N
XLogP1.15
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (CID 136965872) is 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCc3ccccc32)nc2c1CCNCC2.
What is the InChIKey of 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is PNRFDXJBNUEUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-15-12-5-8-17-9-6-13(12)18-16(19-15)20-10-7-11-3-1-2-4-14(11)20/h1-4,17H,5-10H2,(H,18,19,21).
What are the key properties of 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 282.35 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136965872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).