(E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane

C29H36FNO4 — CID 143952873

IUPAC(E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
SMILESC=C1N=C(C2CC2)C(/C=C/C(O)CC(O)CC(=O)O)=C(c2ccc(F)cc2)C/C1=C/C=C\C.CC
InChIInChI=1S/C27H30FNO4.C2H6/c1-3-4-5-20-14-25(18-8-10-21(28)11-9-18)24(27(19-6-7-19)29-17(20)2)13-12-22(30)15-23(31)16-26(32)33;1-2/h3-5,8-13,19,22-23,30-31H,2,6-7,14-16H2,1H3,(H,32,33);1-2H3/b4-3-,13-12+,20-5-;
InChIKeyNQSPDTVXBVKDPX-KRDBMZCBSA-N
MW481.61 g/mol
LogP6.02
Rot. Bonds9

About (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane

(E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane (PubChem CID 143952873) has the molecular formula C29H36FNO4 and a molecular weight of 481.61 g/mol. Its IUPAC name is (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane.

Molecular Properties

Compound Name(E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
PubChem CID143952873
Molecular FormulaC29H36FNO4
Molecular Weight481.61 g/mol
Exact Mass481.26
IUPAC Name(E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
SMILESC=C1N=C(C2CC2)C(/C=C/C(O)CC(O)CC(=O)O)=C(c2ccc(F)cc2)C/C1=C/C=C\C.CC
InChIInChI=1S/C27H30FNO4.C2H6/c1-3-4-5-20-14-25(18-8-10-21(28)11-9-18)24(27(19-6-7-19)29-17(20)2)13-12-22(30)15-23(31)16-26(32)33;1-2/h3-5,8-13,19,22-23,30-31H,2,6-7,14-16H2,1H3,(H,32,33);1-2H3/b4-3-,13-12+,20-5-;
InChIKeyNQSPDTVXBVKDPX-KRDBMZCBSA-N
XLogP6.02
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane with MolForge

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Related Compounds

(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid
CID 14677530
(E,3R,5S)-7-[2,5-dicyclopropyl-4-(4-fluorophenyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 176565674
7-[2-cyclopropyl-5,6-bis(ethenyl)-4-(4-fluorophenyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 123272894
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-7-methylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70908291
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(3R,5S)-7-[2-cyclopropyl-5-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 123278158
sodium;7-[3-[(4-fluorophenyl)methyl]-2-bicyclo[3.2.2]non-2-enyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173373928
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 53234835
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-3a,7a-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 137436492
(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19887526

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The IUPAC name of (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane (CID 143952873) is (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane.
What is the SMILES notation for (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The canonical SMILES for (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane is C=C1N=C(C2CC2)C(/C=C/C(O)CC(O)CC(=O)O)=C(c2ccc(F)cc2)C/C1=C/C=C\C.CC.
What is the InChIKey of (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The InChIKey is NQSPDTVXBVKDPX-KRDBMZCBSA-N. The full InChI is InChI=1S/C27H30FNO4.C2H6/c1-3-4-5-20-14-25(18-8-10-21(28)11-9-18)24(27(19-6-7-19)29-17(20)2)13-12-22(30)15-23(31)16-26(32)33;1-2/h3-5,8-13,19,22-23,30-31H,2,6-7,14-16H2,1H3,(H,32,33);1-2H3/b4-3-,13-12+,20-5-;.
What are the key properties of (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
(E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane has a molecular weight of 481.61 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(3Z)-3-[(Z)-but-2-enylidene]-7-cyclopropyl-5-(4-fluorophenyl)-2-methylidene-4H-azepin-6-yl]-3,5-dihydroxyhept-6-enoic acid;ethane is sourced from PubChem (CID 143952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).