(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine

C18H18F2N2O — CID 171619599

IUPAC(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
SMILESCc1cc(C2=N[C@@H](C)[C@@H](C)Oc3c2ccc(F)c3F)cnc1C
InChIInChI=1S/C18H18F2N2O/c1-9-7-13(8-21-10(9)2)17-14-5-6-15(19)16(20)18(14)23-12(4)11(3)22-17/h5-8,11-12H,1-4H3/t11-,12+/m0/s1
InChIKeyYUEPUNIMCRFJTK-NWDGAFQWSA-N
MW316.35 g/mol
LogP3.98
Rot. Bonds1

About (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine

(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine (PubChem CID 171619599) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
PubChem CID171619599
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
SMILESCc1cc(C2=N[C@@H](C)[C@@H](C)Oc3c2ccc(F)c3F)cnc1C
InChIInChI=1S/C18H18F2N2O/c1-9-7-13(8-21-10(9)2)17-14-5-6-15(19)16(20)18(14)23-12(4)11(3)22-17/h5-8,11-12H,1-4H3/t11-,12+/m0/s1
InChIKeyYUEPUNIMCRFJTK-NWDGAFQWSA-N
XLogP3.98
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine with MolForge

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Related Compounds

(3S,4S)-5-chloro-1-(7,8-difluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
CID 166083148
2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
CID 171522807
(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
CID 171488615
5-(2,4-difluoro-3-methylphenyl)-N,N,3-trimethylpyridin-2-amine
CID 134417202
2-[(E)-1-chloroprop-1-enyl]-3-methyl-5-(2,3,4-trifluorophenyl)pyridine
CID 146292569
5-fluoro-2,3-dimethylpyridine
CID 45079981
2,3-dimethyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 145031967
5-fluoro-3,4-dimethyl-1-quinolin-3-yl-3,4-dihydroisoquinoline
CID 71424797
4-(5,6-dimethyl-3-pyridinyl)spiro[1,3-benzoxazine-2,3'-oxetane]
CID 171522755
5-(4-fluoronaphthalen-1-yl)-3-methylpyridin-2-amine
CID 83170406
5-(2,5-difluorophenyl)-3-methylpyridin-2-amine
CID 83170402
2,3-dimethyl-5-pyridin-3-ylpyridine
CID 122608541

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The IUPAC name of (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine (CID 171619599) is (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine.
What is the SMILES notation for (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The canonical SMILES for (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine is Cc1cc(C2=N[C@@H](C)[C@@H](C)Oc3c2ccc(F)c3F)cnc1C.
What is the InChIKey of (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The InChIKey is YUEPUNIMCRFJTK-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18F2N2O/c1-9-7-13(8-21-10(9)2)17-14-5-6-15(19)16(20)18(14)23-12(4)11(3)22-17/h5-8,11-12H,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
(2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine has a molecular weight of 316.35 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(5,6-dimethyl-3-pyridinyl)-8,9-difluoro-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 171619599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).