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

C20H17FN4O — CID 97462066

IUPAC(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C20H17FN4O/c21-16-5-3-14(4-6-16)20(26)25-10-7-17-18(8-11-25)23-13-24-19(17)15-2-1-9-22-12-15/h1-6,9,12-13H,7-8,10-11H2
InChIKeyPTYZYZGGYCLYDL-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.92
Rot. Bonds2

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

(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97462066) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97462066
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C20H17FN4O/c21-16-5-3-14(4-6-16)20(26)25-10-7-17-18(8-11-25)23-13-24-19(17)15-2-1-9-22-12-15/h1-6,9,12-13H,7-8,10-11H2
InChIKeyPTYZYZGGYCLYDL-UHFFFAOYSA-N
XLogP2.92
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97462066) is (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is O=C(c1ccc(F)cc1)N1CCc2ncnc(-c3cccnc3)c2CC1.
What is the InChIKey of (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is PTYZYZGGYCLYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c21-16-5-3-14(4-6-16)20(26)25-10-7-17-18(8-11-25)23-13-24-19(17)15-2-1-9-22-12-15/h1-6,9,12-13H,7-8,10-11H2.
What are the key properties of (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 348.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97462066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).