7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C32H34N4O3 — CID 123457516

IUPAC7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc2c(c1)CC(c1ccc3c(/C=C/c4ccc(OC5CCN(C)CC5)cc4)n[nH]c3c1)CC(=O)N2
InChIInChI=1S/C32H34N4O3/c1-36-15-13-26(14-16-36)39-25-7-3-21(4-8-25)5-11-30-28-10-6-22(19-31(28)35-34-30)23-17-24-18-27(38-2)9-12-29(24)33-32(37)20-23/h3-12,18-19,23,26H,13-17,20H2,1-2H3,(H,33,37)(H,34,35)/b11-5+
InChIKeyRRRXUXIMPYEFQC-VZUCSPMQSA-N
MW522.65 g/mol
LogP5.88
Rot. Bonds6

About 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 123457516) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID123457516
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc2c(c1)CC(c1ccc3c(/C=C/c4ccc(OC5CCN(C)CC5)cc4)n[nH]c3c1)CC(=O)N2
InChIInChI=1S/C32H34N4O3/c1-36-15-13-26(14-16-36)39-25-7-3-21(4-8-25)5-11-30-28-10-6-22(19-31(28)35-34-30)23-17-24-18-27(38-2)9-12-29(24)33-32(37)20-23/h3-12,18-19,23,26H,13-17,20H2,1-2H3,(H,33,37)(H,34,35)/b11-5+
InChIKeyRRRXUXIMPYEFQC-VZUCSPMQSA-N
XLogP5.88
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
CID 146257962
(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486154
8-methoxy-5-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-6-yl]-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
CID 146257945
(3R)-5-methoxy-2'-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67978709
(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123675562
5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90849602
(2'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67448620
(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 167436879
(2'S,3R)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67446483
(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486275
2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 137364451
6-(1-methylpiperidin-4-yl)oxy-1H-indazol-3-amine
CID 126695915

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 123457516) is 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc2c(c1)CC(c1ccc3c(/C=C/c4ccc(OC5CCN(C)CC5)cc4)n[nH]c3c1)CC(=O)N2.
What is the InChIKey of 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is RRRXUXIMPYEFQC-VZUCSPMQSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-36-15-13-26(14-16-36)39-25-7-3-21(4-8-25)5-11-30-28-10-6-22(19-31(28)35-34-30)23-17-24-18-27(38-2)9-12-29(24)33-32(37)20-23/h3-12,18-19,23,26H,13-17,20H2,1-2H3,(H,33,37)(H,34,35)/b11-5+.
What are the key properties of 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 522.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[3-[(E)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethenyl]-1H-indazol-6-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 123457516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).