(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one

C36H40F4N2O3 — CID 144800800

IUPAC(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one
SMILESC=C(/C=C(\OC)C1(C(F)(F)F)CC1)CC(=O)Cc1ccc(-c2cnc3cc(CCCC4CCOC[C@H]4C)c(C)cc3n2)cc1F
InChIInChI=1S/C36H40F4N2O3/c1-22(15-34(44-4)35(11-12-35)36(38,39)40)14-29(43)17-27-8-9-28(18-30(27)37)33-20-41-31-19-26(23(2)16-32(31)42-33)7-5-6-25-10-13-45-21-24(25)3/h8-9,15-16,18-20,24-25H,1,5-7,10-14,17,21H2,2-4H3/b34-15-/t24-,25?/m1/s1
InChIKeyDEXANOCEZYIZQQ-ARMHJBGWSA-N
MW624.72 g/mol
LogP8.67
Rot. Bonds12

About (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one

(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one (PubChem CID 144800800) has the molecular formula C36H40F4N2O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one.

Molecular Properties

Compound Name(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one
PubChem CID144800800
Molecular FormulaC36H40F4N2O3
Molecular Weight624.72 g/mol
Exact Mass624.30
IUPAC Name(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one
SMILESC=C(/C=C(\OC)C1(C(F)(F)F)CC1)CC(=O)Cc1ccc(-c2cnc3cc(CCCC4CCOC[C@H]4C)c(C)cc3n2)cc1F
InChIInChI=1S/C36H40F4N2O3/c1-22(15-34(44-4)35(11-12-35)36(38,39)40)14-29(43)17-27-8-9-28(18-30(27)37)33-20-41-31-19-26(23(2)16-32(31)42-33)7-5-6-25-10-13-45-21-24(25)3/h8-9,15-16,18-20,24-25H,1,5-7,10-14,17,21H2,2-4H3/b34-15-/t24-,25?/m1/s1
InChIKeyDEXANOCEZYIZQQ-ARMHJBGWSA-N
XLogP8.67
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one?
The IUPAC name of (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one (CID 144800800) is (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one.
What is the SMILES notation for (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one?
The canonical SMILES for (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one is C=C(/C=C(\OC)C1(C(F)(F)F)CC1)CC(=O)Cc1ccc(-c2cnc3cc(CCCC4CCOC[C@H]4C)c(C)cc3n2)cc1F.
What is the InChIKey of (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one?
The InChIKey is DEXANOCEZYIZQQ-ARMHJBGWSA-N. The full InChI is InChI=1S/C36H40F4N2O3/c1-22(15-34(44-4)35(11-12-35)36(38,39)40)14-29(43)17-27-8-9-28(18-30(27)37)33-20-41-31-19-26(23(2)16-32(31)42-33)7-5-6-25-10-13-45-21-24(25)3/h8-9,15-16,18-20,24-25H,1,5-7,10-14,17,21H2,2-4H3/b34-15-/t24-,25?/m1/s1.
What are the key properties of (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one?
(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one has a molecular weight of 624.72 g/mol, XLogP of 8.67, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one is sourced from PubChem (CID 144800800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).