N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide

C36H27FN4O2 — CID 126564690

IUPACN-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3c(c2)C(c2cc4c(-c5cc(O)cc(F)c5)cccc4[nH]2)=NCCC3)c1)c1ccccc1
InChIInChI=1S/C36H27FN4O2/c37-27-14-25(16-29(42)18-27)30-9-4-10-33-32(30)19-34(41-33)35-31-17-24(12-11-22(31)8-5-13-39-35)26-15-28(21-38-20-26)40-36(43)23-6-2-1-3-7-23/h1-4,6-7,9-12,14-21,41-42H,5,8,13H2,(H,40,43)
InChIKeyIJQCGGBTVZDHEP-UHFFFAOYSA-N
MW566.64 g/mol
LogP7.78
Rot. Bonds5

About N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide

N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide (PubChem CID 126564690) has the molecular formula C36H27FN4O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide
PubChem CID126564690
Molecular FormulaC36H27FN4O2
Molecular Weight566.64 g/mol
Exact Mass566.21
IUPAC NameN-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3c(c2)C(c2cc4c(-c5cc(O)cc(F)c5)cccc4[nH]2)=NCCC3)c1)c1ccccc1
InChIInChI=1S/C36H27FN4O2/c37-27-14-25(16-29(42)18-27)30-9-4-10-33-32(30)19-34(41-33)35-31-17-24(12-11-22(31)8-5-13-39-35)26-15-28(21-38-20-26)40-36(43)23-6-2-1-3-7-23/h1-4,6-7,9-12,14-21,41-42H,5,8,13H2,(H,40,43)
InChIKeyIJQCGGBTVZDHEP-UHFFFAOYSA-N
XLogP7.78
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide (CID 126564690) is N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3c(c2)C(c2cc4c(-c5cc(O)cc(F)c5)cccc4[nH]2)=NCCC3)c1)c1ccccc1.
What is the InChIKey of N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide?
The InChIKey is IJQCGGBTVZDHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN4O2/c37-27-14-25(16-29(42)18-27)30-9-4-10-33-32(30)19-34(41-33)35-31-17-24(12-11-22(31)8-5-13-39-35)26-15-28(21-38-20-26)40-36(43)23-6-2-1-3-7-23/h1-4,6-7,9-12,14-21,41-42H,5,8,13H2,(H,40,43).
What are the key properties of N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide?
N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide has a molecular weight of 566.64 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 126564690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).