9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H30F2N4O3S — CID 130247921

IUPAC9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCOC[C@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3cc(F)ccc32)n1
InChIInChI=1S/C32H30F2N4O3S/c1-19-6-3-8-24(34)29(19)36-31(39)27-16-20-13-15-38(26-12-11-21(33)17-23(26)30(20)42-27)32(40)25-9-4-10-28(35-25)37-14-5-7-22(37)18-41-2/h3-4,6,8-12,16-17,22H,5,7,13-15,18H2,1-2H3,(H,36,39)/t22-/m1/s1
InChIKeyDFVDTJBRYARGDQ-JOCHJYFZSA-N
MW588.68 g/mol
LogP6.47
Rot. Bonds6

About 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247921) has the molecular formula C32H30F2N4O3S and a molecular weight of 588.68 g/mol. Its IUPAC name is 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130247921
Molecular FormulaC32H30F2N4O3S
Molecular Weight588.68 g/mol
Exact Mass588.20
IUPAC Name9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCOC[C@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3cc(F)ccc32)n1
InChIInChI=1S/C32H30F2N4O3S/c1-19-6-3-8-24(34)29(19)36-31(39)27-16-20-13-15-38(26-12-11-21(33)17-23(26)30(20)42-27)32(40)25-9-4-10-28(35-25)37-14-5-7-22(37)18-41-2/h3-4,6,8-12,16-17,22H,5,7,13-15,18H2,1-2H3,(H,36,39)/t22-/m1/s1
InChIKeyDFVDTJBRYARGDQ-JOCHJYFZSA-N
XLogP6.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247921) is 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is COC[C@H]1CCCN1c1cccc(C(=O)N2CCc3cc(C(=O)Nc4c(C)cccc4F)sc3-c3cc(F)ccc32)n1.
What is the InChIKey of 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is DFVDTJBRYARGDQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H30F2N4O3S/c1-19-6-3-8-24(34)29(19)36-31(39)27-16-20-13-15-38(26-12-11-21(33)17-23(26)30(20)42-27)32(40)25-9-4-10-28(35-25)37-14-5-7-22(37)18-41-2/h3-4,6,8-12,16-17,22H,5,7,13-15,18H2,1-2H3,(H,36,39)/t22-/m1/s1.
What are the key properties of 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 588.68 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).