[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea

C13H17ClFN3O2 — CID 66975331

IUPAC[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
SMILESNC(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN3O2/c14-10-5-8(1-2-11(10)15)12-9(7-18-13(16)19)6-17-3-4-20-12/h1-2,5,9,12,17H,3-4,6-7H2,(H3,16,18,19)/t9-,12-/m1/s1
InChIKeyBLHJFDFNPDRBCU-BXKDBHETSA-N
MW301.75 g/mol
LogP1.42
Rot. Bonds3

About [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea

[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea (PubChem CID 66975331) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea.

Molecular Properties

Compound Name[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
PubChem CID66975331
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
SMILESNC(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN3O2/c14-10-5-8(1-2-11(10)15)12-9(7-18-13(16)19)6-17-3-4-20-12/h1-2,5,9,12,17H,3-4,6-7H2,(H3,16,18,19)/t9-,12-/m1/s1
InChIKeyBLHJFDFNPDRBCU-BXKDBHETSA-N
XLogP1.42
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
The IUPAC name of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea (CID 66975331) is [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea.
What is the SMILES notation for [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
The canonical SMILES for [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea is NC(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
The InChIKey is BLHJFDFNPDRBCU-BXKDBHETSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c14-10-5-8(1-2-11(10)15)12-9(7-18-13(16)19)6-17-3-4-20-12/h1-2,5,9,12,17H,3-4,6-7H2,(H3,16,18,19)/t9-,12-/m1/s1.
What are the key properties of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea?
[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea has a molecular weight of 301.75 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea is sourced from PubChem (CID 66975331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).