(5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane

C30H39ClF5NO2 — CID 143456017

IUPAC(5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane
SMILESC=C1CO[C@H](c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2N1C(=C)C(F)(F)Cl.CC.CCCCCC
InChIInChI=1S/C22H19ClF5NO2.C6H14.C2H6/c1-12-11-31-20(16-6-5-7-19(30-4)13(16)2)17-10-15(22(26,27)28)8-9-18(17)29(12)14(3)21(23,24)25;1-3-5-6-4-2;1-2/h5-10,20H,1,3,11H2,2,4H3;3-6H2,1-2H3;1-2H3/t20-;;/m1../s1
InChIKeyHWJQIQDZCZQAHN-FAVHNTAZSA-N
MW576.09 g/mol
LogP10.42
Rot. Bonds7

About (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane

(5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane (PubChem CID 143456017) has the molecular formula C30H39ClF5NO2 and a molecular weight of 576.09 g/mol. Its IUPAC name is (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane.

Molecular Properties

Compound Name(5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane
PubChem CID143456017
Molecular FormulaC30H39ClF5NO2
Molecular Weight576.09 g/mol
Exact Mass575.26
IUPAC Name(5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane
SMILESC=C1CO[C@H](c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2N1C(=C)C(F)(F)Cl.CC.CCCCCC
InChIInChI=1S/C22H19ClF5NO2.C6H14.C2H6/c1-12-11-31-20(16-6-5-7-19(30-4)13(16)2)17-10-15(22(26,27)28)8-9-18(17)29(12)14(3)21(23,24)25;1-3-5-6-4-2;1-2/h5-10,20H,1,3,11H2,2,4H3;3-6H2,1-2H3;1-2H3/t20-;;/m1../s1
InChIKeyHWJQIQDZCZQAHN-FAVHNTAZSA-N
XLogP10.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane?
The IUPAC name of (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane (CID 143456017) is (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane.
What is the SMILES notation for (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane?
The canonical SMILES for (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane is C=C1CO[C@H](c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2N1C(=C)C(F)(F)Cl.CC.CCCCCC.
What is the InChIKey of (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane?
The InChIKey is HWJQIQDZCZQAHN-FAVHNTAZSA-N. The full InChI is InChI=1S/C22H19ClF5NO2.C6H14.C2H6/c1-12-11-31-20(16-6-5-7-19(30-4)13(16)2)17-10-15(22(26,27)28)8-9-18(17)29(12)14(3)21(23,24)25;1-3-5-6-4-2;1-2/h5-10,20H,1,3,11H2,2,4H3;3-6H2,1-2H3;1-2H3/t20-;;/m1../s1.
What are the key properties of (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane?
(5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane has a molecular weight of 576.09 g/mol, XLogP of 10.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3-chloro-3,3-difluoroprop-1-en-2-yl)-5-(3-methoxy-2-methylphenyl)-2-methylidene-7-(trifluoromethyl)-5H-4,1-benzoxazepine;ethane;hexane is sourced from PubChem (CID 143456017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).