[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone

C19H16FN3O2 — CID 97462108

IUPAC[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1
InChIInChI=1S/C19H16FN3O2/c20-14-4-1-3-13(11-14)18-15-6-8-23(9-7-16(15)21-12-22-18)19(24)17-5-2-10-25-17/h1-5,10-12H,6-9H2
InChIKeyNQLIDEJZLNFWSJ-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.12
Rot. Bonds2

About [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone

[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone (PubChem CID 97462108) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
PubChem CID97462108
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1
InChIInChI=1S/C19H16FN3O2/c20-14-4-1-3-13(11-14)18-15-6-8-23(9-7-16(15)21-12-22-18)19(24)17-5-2-10-25-17/h1-5,10-12H,6-9H2
InChIKeyNQLIDEJZLNFWSJ-UHFFFAOYSA-N
XLogP3.12
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97381457
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
[4-[5-(3-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46104888
[4-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46359497
[4-[2-(3-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109262152
furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56916558
2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404876
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
CID 56909211
[4-[5-(3-fluoroanilino)pyrazine-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109286543
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone (CID 97462108) is [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1.
What is the InChIKey of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
The InChIKey is NQLIDEJZLNFWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-14-4-1-3-13(11-14)18-15-6-8-23(9-7-16(15)21-12-22-18)19(24)17-5-2-10-25-17/h1-5,10-12H,6-9H2.
What are the key properties of [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone?
[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone has a molecular weight of 337.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 97462108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).