N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H27FN4O3S — CID 174004696

IUPACN-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N=CC3CCOC3)n1)CC2
InChIInChI=1S/C31H27FN4O3S/c1-19-6-4-8-23(32)28(19)35-30(37)26-16-21-12-14-36(25-10-3-2-7-22(25)29(21)40-26)31(38)24-9-5-11-27(34-24)33-17-20-13-15-39-18-20/h2-11,16-17,20H,12-15,18H2,1H3,(H,35,37)
InChIKeyMTDRGQMJUYEHJF-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.45
Rot. Bonds5

About N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 174004696) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID174004696
Molecular FormulaC31H27FN4O3S
Molecular Weight554.65 g/mol
Exact Mass554.18
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N=CC3CCOC3)n1)CC2
InChIInChI=1S/C31H27FN4O3S/c1-19-6-4-8-23(32)28(19)35-30(37)26-16-21-12-14-36(25-10-3-2-7-22(25)29(21)40-26)31(38)24-9-5-11-27(34-24)33-17-20-13-15-39-18-20/h2-11,16-17,20H,12-15,18H2,1H3,(H,35,37)
InChIKeyMTDRGQMJUYEHJF-UHFFFAOYSA-N
XLogP6.45
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 174004696) is N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N=CC3CCOC3)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is MTDRGQMJUYEHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c1-19-6-4-8-23(32)28(19)35-30(37)26-16-21-12-14-36(25-10-3-2-7-22(25)29(21)40-26)31(38)24-9-5-11-27(34-24)33-17-20-13-15-39-18-20/h2-11,16-17,20H,12-15,18H2,1H3,(H,35,37).
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[6-(oxolan-3-ylmethylideneamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 174004696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).