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

C16H18N4O — CID 117102431

IUPAC4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESO=c1nc(N2CCc3ccccc32)c2c([nH]1)CCNCC2
InChIInChI=1S/C16H18N4O/c21-16-18-13-6-9-17-8-5-12(13)15(19-16)20-10-7-11-3-1-2-4-14(11)20/h1-4,17H,5-10H2,(H,18,19,21)
InChIKeyGCKWCWDHKVACBF-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.15
Rot. Bonds1

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

4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (PubChem CID 117102431) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
PubChem CID117102431
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
SMILESO=c1nc(N2CCc3ccccc32)c2c([nH]1)CCNCC2
InChIInChI=1S/C16H18N4O/c21-16-18-13-6-9-17-8-5-12(13)15(19-16)20-10-7-11-3-1-2-4-14(11)20/h1-4,17H,5-10H2,(H,18,19,21)
InChIKeyGCKWCWDHKVACBF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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

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Related Compounds

2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965872
2-chloro-4-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101759
4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101634
2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 117102250
4-piperazin-1-yl-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 117101883
2-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 138750468
5-amino-4-(2,3-dihydroindol-1-yl)-1H-pyrimidin-6-one
CID 135709705
3-(2,3-dihydroindol-1-yl)quinoxalin-2-amine
CID 102985180
4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 7527185
1-piperazin-1-yl-2,3-dihydroindole
CID 22038430
4-(2-methylanilino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102417
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one (CID 117102431) is 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is O=c1nc(N2CCc3ccccc32)c2c([nH]1)CCNCC2.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
The InChIKey is GCKWCWDHKVACBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16-18-13-6-9-17-8-5-12(13)15(19-16)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 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one?
4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-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 4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one is sourced from PubChem (CID 117102431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).