1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C22H29FN4O — CID 56871154

IUPAC1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1cnc(C)nc1N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C22H29FN4O/c1-5-18-12-24-16(4)25-22(18)26-11-10-21(28)27(20(14-26)15(2)3)13-17-6-8-19(23)9-7-17/h6-9,12,15,20H,5,10-11,13-14H2,1-4H3
InChIKeyODRYMRKWKMNLEL-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.75
Rot. Bonds5

About 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56871154) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56871154
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1cnc(C)nc1N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C22H29FN4O/c1-5-18-12-24-16(4)25-22(18)26-11-10-21(28)27(20(14-26)15(2)3)13-17-6-8-19(23)9-7-17/h6-9,12,15,20H,5,10-11,13-14H2,1-4H3
InChIKeyODRYMRKWKMNLEL-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56871154) is 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CCc1cnc(C)nc1N1CCC(=O)N(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ODRYMRKWKMNLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-5-18-12-24-16(4)25-22(18)26-11-10-21(28)27(20(14-26)15(2)3)13-17-6-8-19(23)9-7-17/h6-9,12,15,20H,5,10-11,13-14H2,1-4H3.
What are the key properties of 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 384.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56871154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).