(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]

C19H17ClF2N2O — CID 178182289

IUPAC(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]
SMILESCc1cc(C2=NC3(CC3)[C@H](C)Oc3c(Cl)cccc32)cnc1C(F)F
InChIInChI=1S/C19H17ClF2N2O/c1-10-8-12(9-23-15(10)18(21)22)16-13-4-3-5-14(20)17(13)25-11(2)19(24-16)6-7-19/h3-5,8-9,11,18H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyQABGDBVUEUBYLU-NSHDSACASA-N
MW362.81 g/mol
LogP5.13
Rot. Bonds2

About (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]

(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane] (PubChem CID 178182289) has the molecular formula C19H17ClF2N2O and a molecular weight of 362.81 g/mol. Its IUPAC name is (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane].

Molecular Properties

Compound Name(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]
PubChem CID178182289
Molecular FormulaC19H17ClF2N2O
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]
SMILESCc1cc(C2=NC3(CC3)[C@H](C)Oc3c(Cl)cccc32)cnc1C(F)F
InChIInChI=1S/C19H17ClF2N2O/c1-10-8-12(9-23-15(10)18(21)22)16-13-4-3-5-14(20)17(13)25-11(2)19(24-16)6-7-19/h3-5,8-9,11,18H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyQABGDBVUEUBYLU-NSHDSACASA-N
XLogP5.13
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.81
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane] with MolForge

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Related Compounds

3-[[2,6-Dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]phenoxy]methyl]-2-methylpyridine
CID 137634794
2-(3,5-Dichloro-4-methoxyphenyl)pyridine
CID 135075623
3-chloro-2-[[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]phenyl]methyl]-5-(trifluoromethyl)pyridine
CID 40554331
2-[2-Chloro-5-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenoxy]propanenitrile
CID 19068757
3-Chloro-2-(4-chloro-3-isopropoxyphenyl)-5-trifluoromethylpyridine
CID 19068792
2-Chloro-5-[[2-chloro-4-[(3,5-difluorophenyl)methyl]phenoxy]methyl]pyridine
CID 19875988
3-Chloro-2-(2-propan-2-ylphenoxy)-5-(trifluoromethyl)pyridine
CID 20555111
4-Chloro-2-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methyl-5-pentan-3-yloxypyridine
CID 21104827
3-[3-[3-Chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-1-prop-2-enoxypropyl]pyridine
CID 21612822
2-[(R)-1-Aminoethyl]-3-fluoro-5-[2-(2,2-difluoroethoxy)-3,5-dichlorophenyl]pyridine
CID 44196683
9-chloro-5-(6,8-difluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine
CID 53628106
3-Chloro-5-trifluormethyl-2-o-tolyloxy-pyridine
CID 53924128

Frequently Asked Questions

What is the IUPAC name of (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]?
The IUPAC name of (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane] (CID 178182289) is (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane].
What is the SMILES notation for (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]?
The canonical SMILES for (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane] is Cc1cc(C2=NC3(CC3)[C@H](C)Oc3c(Cl)cccc32)cnc1C(F)F.
What is the InChIKey of (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]?
The InChIKey is QABGDBVUEUBYLU-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClF2N2O/c1-10-8-12(9-23-15(10)18(21)22)16-13-4-3-5-14(20)17(13)25-11(2)19(24-16)6-7-19/h3-5,8-9,11,18H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane]?
(2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane] has a molecular weight of 362.81 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-chloro-5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methylspiro[2H-1,4-benzoxazepine-3,1'-cyclopropane] is sourced from PubChem (CID 178182289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).