N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C35H26FN3O2S — CID 130248797

IUPACN-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3c[nH]c4ccccc34)cc1)CC2
InChIInChI=1S/C35H26FN3O2S/c1-21-7-6-10-28(36)32(21)38-34(40)31-19-24-17-18-39(30-12-5-3-9-26(30)33(24)42-31)35(41)23-15-13-22(14-16-23)27-20-37-29-11-4-2-8-25(27)29/h2-16,19-20,37H,17-18H2,1H3,(H,38,40)
InChIKeySDCUSUHRMNDWFH-UHFFFAOYSA-N
MW571.68 g/mol
LogP8.47
Rot. Bonds4

About N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248797) has the molecular formula C35H26FN3O2S and a molecular weight of 571.68 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248797
Molecular FormulaC35H26FN3O2S
Molecular Weight571.68 g/mol
Exact Mass571.17
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3c[nH]c4ccccc34)cc1)CC2
InChIInChI=1S/C35H26FN3O2S/c1-21-7-6-10-28(36)32(21)38-34(40)31-19-24-17-18-39(30-12-5-3-9-26(30)33(24)42-31)35(41)23-15-13-22(14-16-23)27-20-37-29-11-4-2-8-25(27)29/h2-16,19-20,37H,17-18H2,1H3,(H,38,40)
InChIKeySDCUSUHRMNDWFH-UHFFFAOYSA-N
XLogP8.47
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248797) is N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(-c3c[nH]c4ccccc34)cc1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is SDCUSUHRMNDWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN3O2S/c1-21-7-6-10-28(36)32(21)38-34(40)31-19-24-17-18-39(30-12-5-3-9-26(30)33(24)42-31)35(41)23-15-13-22(14-16-23)27-20-37-29-11-4-2-8-25(27)29/h2-16,19-20,37H,17-18H2,1H3,(H,38,40).
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 8.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[4-(1H-indol-3-yl)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).