(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile

C19H17ClN2O2 — CID 57401580

IUPAC(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile
SMILESC[C@@H]1COc2ccc(C#N)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2/c1-12-11-24-18-8-3-14(10-21)9-17(18)13(2)22(12)19(23)15-4-6-16(20)7-5-15/h3-9,12-13H,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyVZTZUKGKZZSSEM-OLZOCXBDSA-N
MW340.81 g/mol
LogP4.20
Rot. Bonds1

About (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile

(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile (PubChem CID 57401580) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile.

Molecular Properties

Compound Name(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile
PubChem CID57401580
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile
SMILESC[C@@H]1COc2ccc(C#N)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2/c1-12-11-24-18-8-3-14(10-21)9-17(18)13(2)22(12)19(23)15-4-6-16(20)7-5-15/h3-9,12-13H,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyVZTZUKGKZZSSEM-OLZOCXBDSA-N
XLogP4.20
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile?
The IUPAC name of (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile (CID 57401580) is (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile.
What is the SMILES notation for (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile?
The canonical SMILES for (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile is C[C@@H]1COc2ccc(C#N)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile?
The InChIKey is VZTZUKGKZZSSEM-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-11-24-18-8-3-14(10-21)9-17(18)13(2)22(12)19(23)15-4-6-16(20)7-5-15/h3-9,12-13H,11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile?
(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile has a molecular weight of 340.81 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carbonitrile is sourced from PubChem (CID 57401580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).