(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

C16H16ClNO — CID 172909040

IUPAC(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1COc2ccc(-c3ccc(Cl)cc3)cc2CN1
InChIInChI=1S/C16H16ClNO/c1-11-10-19-16-7-4-13(8-14(16)9-18-11)12-2-5-15(17)6-3-12/h2-8,11,18H,9-10H2,1H3/t11-/m0/s1
InChIKeyIIZZJCYMKLKLQQ-NSHDSACASA-N
MW273.76 g/mol
LogP3.88
Rot. Bonds1

About (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 172909040) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID172909040
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESC[C@H]1COc2ccc(-c3ccc(Cl)cc3)cc2CN1
InChIInChI=1S/C16H16ClNO/c1-11-10-19-16-7-4-13(8-14(16)9-18-11)12-2-5-15(17)6-3-12/h2-8,11,18H,9-10H2,1H3/t11-/m0/s1
InChIKeyIIZZJCYMKLKLQQ-NSHDSACASA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 172909040) is (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is C[C@H]1COc2ccc(-c3ccc(Cl)cc3)cc2CN1.
What is the InChIKey of (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is IIZZJCYMKLKLQQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClNO/c1-11-10-19-16-7-4-13(8-14(16)9-18-11)12-2-5-15(17)6-3-12/h2-8,11,18H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine?
(3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 273.76 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(4-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 172909040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).