(6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C22H23ClFN3O — CID 131636301

IUPAC(6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(C)c3)n3c2CCO[C@H](CF)C3)cc(C)n1
InChIInChI=1S/C22H23ClFN3O/c1-13-8-16(4-5-19(13)23)22-26-21(17-9-14(2)25-15(3)10-17)20-6-7-28-18(11-24)12-27(20)22/h4-5,8-10,18H,6-7,11-12H2,1-3H3/t18-/m1/s1
InChIKeyPIMUUSPQZZBEST-GOSISDBHSA-N
MW399.90 g/mol
LogP5.10
Rot. Bonds3

About (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

(6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 131636301) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID131636301
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name(6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCc1cc(-c2nc(-c3ccc(Cl)c(C)c3)n3c2CCO[C@H](CF)C3)cc(C)n1
InChIInChI=1S/C22H23ClFN3O/c1-13-8-16(4-5-19(13)23)22-26-21(17-9-14(2)25-15(3)10-17)20-6-7-28-18(11-24)12-27(20)22/h4-5,8-10,18H,6-7,11-12H2,1-3H3/t18-/m1/s1
InChIKeyPIMUUSPQZZBEST-GOSISDBHSA-N
XLogP5.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 131636301) is (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is Cc1cc(-c2nc(-c3ccc(Cl)c(C)c3)n3c2CCO[C@H](CF)C3)cc(C)n1.
What is the InChIKey of (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is PIMUUSPQZZBEST-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-13-8-16(4-5-19(13)23)22-26-21(17-9-14(2)25-15(3)10-17)20-6-7-28-18(11-24)12-27(20)22/h4-5,8-10,18H,6-7,11-12H2,1-3H3/t18-/m1/s1.
What are the key properties of (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 399.90 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-chloro-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 131636301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).