5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one

C43H37N5O5 — CID 23957835

IUPAC5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C43H37N5O5/c1-29(14-12-13-25-46-27-36(44-45-46)34(28-49)30-15-4-2-5-16-30)43(52)35-26-32(23-24-37(35)48(42(43)51)31-17-6-3-7-18-31)47-38-20-9-11-22-40(38)53-39-21-10-8-19-33(39)41(47)50/h2-12,14-24,26-27,29,34,49,52H,13,25,28H2,1H3/b14-12+/t29-,34?,43+/m1/s1
InChIKeyLQYONTUJVKTRNU-JSBYXPSKSA-N
MW703.80 g/mol
LogP7.64
Rot. Bonds10

About 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one

5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23957835) has the molecular formula C43H37N5O5 and a molecular weight of 703.80 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23957835
Molecular FormulaC43H37N5O5
Molecular Weight703.80 g/mol
Exact Mass703.28
IUPAC Name5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C43H37N5O5/c1-29(14-12-13-25-46-27-36(44-45-46)34(28-49)30-15-4-2-5-16-30)43(52)35-26-32(23-24-37(35)48(42(43)51)31-17-6-3-7-18-31)47-38-20-9-11-22-40(38)53-39-21-10-8-19-33(39)41(47)50/h2-12,14-24,26-27,29,34,49,52H,13,25,28H2,1H3/b14-12+/t29-,34?,43+/m1/s1
InChIKeyLQYONTUJVKTRNU-JSBYXPSKSA-N
XLogP7.64
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one (CID 23957835) is 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21.
What is the InChIKey of 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is LQYONTUJVKTRNU-JSBYXPSKSA-N. The full InChI is InChI=1S/C43H37N5O5/c1-29(14-12-13-25-46-27-36(44-45-46)34(28-49)30-15-4-2-5-16-30)43(52)35-26-32(23-24-37(35)48(42(43)51)31-17-6-3-7-18-31)47-38-20-9-11-22-40(38)53-39-21-10-8-19-33(39)41(47)50/h2-12,14-24,26-27,29,34,49,52H,13,25,28H2,1H3/b14-12+/t29-,34?,43+/m1/s1.
What are the key properties of 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 703.80 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23957835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).