N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C36H32FN5O4S — CID 137391389

IUPACN-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5ncco5)sc4-c4ccc(F)cc43)cc2)c1
InChIInChI=1S/C36H32FN5O4S/c1-22-16-28(32(39-19-22)41-20-36(21-41)9-13-45-14-10-36)33(43)40-26-5-2-23(3-6-26)35(44)42-12-8-24-17-30(34-38-11-15-46-34)47-31(24)27-7-4-25(37)18-29(27)42/h2-7,11,15-19H,8-10,12-14,20-21H2,1H3,(H,40,43)
InChIKeyFQZYNUUBSRUAQT-UHFFFAOYSA-N
MW649.75 g/mol
LogP6.98
Rot. Bonds5

About N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137391389) has the molecular formula C36H32FN5O4S and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID137391389
Molecular FormulaC36H32FN5O4S
Molecular Weight649.75 g/mol
Exact Mass649.22
IUPAC NameN-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5ncco5)sc4-c4ccc(F)cc43)cc2)c1
InChIInChI=1S/C36H32FN5O4S/c1-22-16-28(32(39-19-22)41-20-36(21-41)9-13-45-14-10-36)33(43)40-26-5-2-23(3-6-26)35(44)42-12-8-24-17-30(34-38-11-15-46-34)47-31(24)27-7-4-25(37)18-29(27)42/h2-7,11,15-19H,8-10,12-14,20-21H2,1H3,(H,40,43)
InChIKeyFQZYNUUBSRUAQT-UHFFFAOYSA-N
XLogP6.98
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137391389) is N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5ncco5)sc4-c4ccc(F)cc43)cc2)c1.
What is the InChIKey of N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is FQZYNUUBSRUAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O4S/c1-22-16-28(32(39-19-22)41-20-36(21-41)9-13-45-14-10-36)33(43)40-26-5-2-23(3-6-26)35(44)42-12-8-24-17-30(34-38-11-15-46-34)47-31(24)27-7-4-25(37)18-29(27)42/h2-7,11,15-19H,8-10,12-14,20-21H2,1H3,(H,40,43).
What are the key properties of N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 649.75 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-fluoro-2-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137391389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).