3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione

C21H21ClFN3O3 — CID 66975391

IUPAC3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
SMILESCN1C2=CC=CC=C2C(=O)N(C1=O)C[C@@H]3CNCCO[C@H]3C4=CC(=C(C=C4)Cl)F
InChIInChI=1S/C21H21ClFN3O3/c1-25-18-5-3-2-4-15(18)20(27)26(21(25)28)12-14-11-24-8-9-29-19(14)13-6-7-16(22)17(23)10-13/h2-7,10,14,19,24H,8-9,11-12H2,1H3/t14-,19-/m0/s1
InChIKeyXGDZFYGLLIYWNQ-LIRRHRJNSA-N
MW417.90 g/mol
LogP2.50
Rot. Bonds3

About 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione

3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione (PubChem CID 66975391) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
PubChem CID66975391
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.90 g/mol
Exact Mass417.13
IUPAC Name3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
SMILESCN1C2=CC=CC=C2C(=O)N(C1=O)C[C@@H]3CNCCO[C@H]3C4=CC(=C(C=C4)Cl)F
InChIInChI=1S/C21H21ClFN3O3/c1-25-18-5-3-2-4-15(18)20(27)26(21(25)28)12-14-11-24-8-9-29-19(14)13-6-7-16(22)17(23)10-13/h2-7,10,14,19,24H,8-9,11-12H2,1H3/t14-,19-/m0/s1
InChIKeyXGDZFYGLLIYWNQ-LIRRHRJNSA-N
XLogP2.50
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity624

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione (CID 66975391) is 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione is CN1C2=CC=CC=C2C(=O)N(C1=O)C[C@@H]3CNCCO[C@H]3C4=CC(=C(C=C4)Cl)F.
What is the InChIKey of 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione?
The InChIKey is XGDZFYGLLIYWNQ-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-25-18-5-3-2-4-15(18)20(27)26(21(25)28)12-14-11-24-8-9-29-19(14)13-6-7-16(22)17(23)10-13/h2-7,10,14,19,24H,8-9,11-12H2,1H3/t14-,19-/m0/s1.
What are the key properties of 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione?
3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione has a molecular weight of 417.90 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 66975391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).