(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C21H25FN4O2 — CID 95554395

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1cnc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cn1
InChIInChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)18-11-23-15(3)10-24-18)9-8-20(27)26(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3/t19-/m1/s1
InChIKeyPCPOWNUSTLOHTH-LJQANCHMSA-N
MW384.46 g/mol
LogP2.82
Rot. Bonds4

About (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95554395) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95554395
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1cnc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cn1
InChIInChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)18-11-23-15(3)10-24-18)9-8-20(27)26(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3/t19-/m1/s1
InChIKeyPCPOWNUSTLOHTH-LJQANCHMSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95554395) is (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1cnc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cn1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is PCPOWNUSTLOHTH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)18-11-23-15(3)10-24-18)9-8-20(27)26(19)12-16-4-6-17(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 384.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95554395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).