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

C19H24FN5O — CID 95549023

IUPAC(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(c2nccc(N)n2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O/c1-13(2)16-12-24(19-22-9-7-17(21)23-19)10-8-18(26)25(16)11-14-3-5-15(20)6-4-14/h3-7,9,13,16H,8,10-12H2,1-2H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyZIUPJNYYRJIIHB-INIZCTEOSA-N
MW357.43 g/mol
LogP2.46
Rot. Bonds4

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

(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95549023) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95549023
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(c2nccc(N)n2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O/c1-13(2)16-12-24(19-22-9-7-17(21)23-19)10-8-18(26)25(16)11-14-3-5-15(20)6-4-14/h3-7,9,13,16H,8,10-12H2,1-2H3,(H2,21,22,23)/t16-/m0/s1
InChIKeyZIUPJNYYRJIIHB-INIZCTEOSA-N
XLogP2.46
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95549023) is (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(c2nccc(N)n2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ZIUPJNYYRJIIHB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-13(2)16-12-24(19-22-9-7-17(21)23-19)10-8-18(26)25(16)11-14-3-5-15(20)6-4-14/h3-7,9,13,16H,8,10-12H2,1-2H3,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 357.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).