[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone

C21H19FN4O — CID 97404713

IUPAC[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone
SMILESCc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H19FN4O/c1-14-18-8-12-26(21(27)16-6-10-23-11-7-16)13-9-19(18)25-20(24-14)15-2-4-17(22)5-3-15/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyGPRGWWRBYAJWSG-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.23
Rot. Bonds2

About [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone

[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone (PubChem CID 97404713) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone
PubChem CID97404713
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone
SMILESCc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H19FN4O/c1-14-18-8-12-26(21(27)16-6-10-23-11-7-16)13-9-19(18)25-20(24-14)15-2-4-17(22)5-3-15/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyGPRGWWRBYAJWSG-UHFFFAOYSA-N
XLogP3.23
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone (CID 97404713) is [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone is Cc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)c1ccncc1)CC2.
What is the InChIKey of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone?
The InChIKey is GPRGWWRBYAJWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-14-18-8-12-26(21(27)16-6-10-23-11-7-16)13-9-19(18)25-20(24-14)15-2-4-17(22)5-3-15/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone?
[2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone has a molecular weight of 362.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 97404713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).