(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one

C40H40FNO6 — CID 158337603

IUPAC(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)CCOc1ccccc1-2.O=C1CCCOc2ccccc21
InChIInChI=1S/C30H30FNO4.C10H10O2/c1-18(33)16-23(35)17-22(34)12-13-25-28(19-8-10-21(31)11-9-19)26-14-15-36-27-5-3-2-4-24(27)30(26)32-29(25)20-6-7-20;11-9-5-3-7-12-10-6-2-1-4-8(9)10/h2-5,8-13,20,22-23,34-35H,6-7,14-17H2,1H3;1-2,4,6H,3,5,7H2/b13-12+;/t22-,23+;/m1./s1
InChIKeyGQTSUZQNVBIWIB-SJWBVAQISA-N
MW649.76 g/mol
LogP7.51
Rot. Bonds8

About (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one

(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 158337603) has the molecular formula C40H40FNO6 and a molecular weight of 649.76 g/mol. Its IUPAC name is (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID158337603
Molecular FormulaC40H40FNO6
Molecular Weight649.76 g/mol
Exact Mass649.28
IUPAC Name(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)CCOc1ccccc1-2.O=C1CCCOc2ccccc21
InChIInChI=1S/C30H30FNO4.C10H10O2/c1-18(33)16-23(35)17-22(34)12-13-25-28(19-8-10-21(31)11-9-19)26-14-15-36-27-5-3-2-4-24(27)30(26)32-29(25)20-6-7-20;11-9-5-3-7-12-10-6-2-1-4-8(9)10/h2-5,8-13,20,22-23,34-35H,6-7,14-17H2,1H3;1-2,4,6H,3,5,7H2/b13-12+;/t22-,23+;/m1./s1
InChIKeyGQTSUZQNVBIWIB-SJWBVAQISA-N
XLogP7.51
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one (CID 158337603) is (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one is CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)CCOc1ccccc1-2.O=C1CCCOc2ccccc21.
What is the InChIKey of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is GQTSUZQNVBIWIB-SJWBVAQISA-N. The full InChI is InChI=1S/C30H30FNO4.C10H10O2/c1-18(33)16-23(35)17-22(34)12-13-25-28(19-8-10-21(31)11-9-19)26-14-15-36-27-5-3-2-4-24(27)30(26)32-29(25)20-6-7-20;11-9-5-3-7-12-10-6-2-1-4-8(9)10/h2-5,8-13,20,22-23,34-35H,6-7,14-17H2,1H3;1-2,4,6H,3,5,7H2/b13-12+;/t22-,23+;/m1./s1.
What are the key properties of (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one?
(E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 649.76 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S)-8-[2-cyclopropyl-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one;3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 158337603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).