(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine

C20H18F2N2O — CID 171619585

IUPAC(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine
SMILESC#Cc1cc(C2=N[C@@H](C)C(C)(C)Oc3ccccc32)cnc1C(F)F
InChIInChI=1S/C20H18F2N2O/c1-5-13-10-14(11-23-18(13)19(21)22)17-15-8-6-7-9-16(15)25-20(3,4)12(2)24-17/h1,6-12,19H,2-4H3/t12-/m0/s1
InChIKeyQLFLNHFZFAOFBA-LBPRGKRZSA-N
MW340.37 g/mol
LogP4.40
Rot. Bonds2

About (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine

(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine (PubChem CID 171619585) has the molecular formula C20H18F2N2O and a molecular weight of 340.37 g/mol. Its IUPAC name is (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine.

Molecular Properties

Compound Name(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine
PubChem CID171619585
Molecular FormulaC20H18F2N2O
Molecular Weight340.37 g/mol
Exact Mass340.14
IUPAC Name(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine
SMILESC#Cc1cc(C2=N[C@@H](C)C(C)(C)Oc3ccccc32)cnc1C(F)F
InChIInChI=1S/C20H18F2N2O/c1-5-13-10-14(11-23-18(13)19(21)22)17-15-8-6-7-9-16(15)25-20(3,4)12(2)24-17/h1,6-12,19H,2-4H3/t12-/m0/s1
InChIKeyQLFLNHFZFAOFBA-LBPRGKRZSA-N
XLogP4.40
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine?
The IUPAC name of (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine (CID 171619585) is (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine.
What is the SMILES notation for (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine?
The canonical SMILES for (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine is C#Cc1cc(C2=N[C@@H](C)C(C)(C)Oc3ccccc32)cnc1C(F)F.
What is the InChIKey of (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine?
The InChIKey is QLFLNHFZFAOFBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F2N2O/c1-5-13-10-14(11-23-18(13)19(21)22)17-15-8-6-7-9-16(15)25-20(3,4)12(2)24-17/h1,6-12,19H,2-4H3/t12-/m0/s1.
What are the key properties of (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine?
(3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine has a molecular weight of 340.37 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[6-(difluoromethyl)-5-ethynyl-3-pyridinyl]-2,2,3-trimethyl-3H-1,4-benzoxazepine is sourced from PubChem (CID 171619585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).