N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C35H29FN4O2S — CID 167045516

IUPACN-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(O)c1cccc(-c3cn(C)c4ccccc34)n1)CC2
InChIInChI=1S/C35H29FN4O2S/c1-21-9-7-12-26(36)32(21)38-34(41)31-19-22-17-18-40(30-16-6-4-11-24(30)33(22)43-31)35(42)28-14-8-13-27(37-28)25-20-39(2)29-15-5-3-10-23(25)29/h3-16,19-20,35,42H,17-18H2,1-2H3,(H,38,41)
InChIKeyJKDLBYJSUZPRIV-UHFFFAOYSA-N
MW588.71 g/mol
LogP7.72
Rot. Bonds5

About N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 167045516) has the molecular formula C35H29FN4O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID167045516
Molecular FormulaC35H29FN4O2S
Molecular Weight588.71 g/mol
Exact Mass588.20
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(O)c1cccc(-c3cn(C)c4ccccc34)n1)CC2
InChIInChI=1S/C35H29FN4O2S/c1-21-9-7-12-26(36)32(21)38-34(41)31-19-22-17-18-40(30-16-6-4-11-24(30)33(22)43-31)35(42)28-14-8-13-27(37-28)25-20-39(2)29-15-5-3-10-23(25)29/h3-16,19-20,35,42H,17-18H2,1-2H3,(H,38,41)
InChIKeyJKDLBYJSUZPRIV-UHFFFAOYSA-N
XLogP7.72
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 167045516) is N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(O)c1cccc(-c3cn(C)c4ccccc34)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is JKDLBYJSUZPRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O2S/c1-21-9-7-12-26(36)32(21)38-34(41)31-19-22-17-18-40(30-16-6-4-11-24(30)33(22)43-31)35(42)28-14-8-13-27(37-28)25-20-39(2)29-15-5-3-10-23(25)29/h3-16,19-20,35,42H,17-18H2,1-2H3,(H,38,41).
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[hydroxy-[6-(1-methylindol-3-yl)-2-pyridinyl]methyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 167045516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).