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

C20H18FN3O3 — CID 97276709

IUPAC(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1C(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C20H18FN3O3/c1-12-11-22-18(25)7-8-24(12)20(26)14-5-6-17-16(10-14)23-19(27-17)13-3-2-4-15(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyTZZDAERHYUMTFO-LBPRGKRZSA-N
MW367.38 g/mol
LogP2.98
Rot. Bonds2

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

(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 97276709) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
PubChem CID97276709
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1C(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C20H18FN3O3/c1-12-11-22-18(25)7-8-24(12)20(26)14-5-6-17-16(10-14)23-19(27-17)13-3-2-4-15(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyTZZDAERHYUMTFO-LBPRGKRZSA-N
XLogP2.98
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one (CID 97276709) is (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one is C[C@H]1CNC(=O)CCN1C(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is TZZDAERHYUMTFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-12-11-22-18(25)7-8-24(12)20(26)14-5-6-17-16(10-14)23-19(27-17)13-3-2-4-15(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one?
(2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 367.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-fluorophenyl)-1,3-benzoxazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 97276709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).