N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde

C39H35ClF2N6O4S — CID 142512424

IUPACN-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
SMILESCNc1ccc(C(=O)N2CCc3nc(C(=O)Nc4c(F)cc(F)cc4Cl)sc3-c3ccccc32)cc1.O=Cc1cccnc1N1CC2(CCOCC2)C1
InChIInChI=1S/C26H19ClF2N4O2S.C13H16N2O2/c1-30-16-8-6-14(7-9-16)26(35)33-11-10-20-23(17-4-2-3-5-21(17)33)36-25(31-20)24(34)32-22-18(27)12-15(28)13-19(22)29;16-8-11-2-1-5-14-12(11)15-9-13(10-15)3-6-17-7-4-13/h2-9,12-13,30H,10-11H2,1H3,(H,32,34);1-2,5,8H,3-4,6-7,9-10H2
InChIKeyLYDBBBWPFWOVAZ-UHFFFAOYSA-N
MW757.26 g/mol
LogP7.75
Rot. Bonds6

About N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde

N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (PubChem CID 142512424) has the molecular formula C39H35ClF2N6O4S and a molecular weight of 757.26 g/mol. Its IUPAC name is N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound NameN-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
PubChem CID142512424
Molecular FormulaC39H35ClF2N6O4S
Molecular Weight757.26 g/mol
Exact Mass756.21
IUPAC NameN-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
SMILESCNc1ccc(C(=O)N2CCc3nc(C(=O)Nc4c(F)cc(F)cc4Cl)sc3-c3ccccc32)cc1.O=Cc1cccnc1N1CC2(CCOCC2)C1
InChIInChI=1S/C26H19ClF2N4O2S.C13H16N2O2/c1-30-16-8-6-14(7-9-16)26(35)33-11-10-20-23(17-4-2-3-5-21(17)33)36-25(31-20)24(34)32-22-18(27)12-15(28)13-19(22)29;16-8-11-2-1-5-14-12(11)15-9-13(10-15)3-6-17-7-4-13/h2-9,12-13,30H,10-11H2,1H3,(H,32,34);1-2,5,8H,3-4,6-7,9-10H2
InChIKeyLYDBBBWPFWOVAZ-UHFFFAOYSA-N
XLogP7.75
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.26
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde (CID 142512424) is N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is CNc1ccc(C(=O)N2CCc3nc(C(=O)Nc4c(F)cc(F)cc4Cl)sc3-c3ccccc32)cc1.O=Cc1cccnc1N1CC2(CCOCC2)C1.
What is the InChIKey of N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?
The InChIKey is LYDBBBWPFWOVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O2S.C13H16N2O2/c1-30-16-8-6-14(7-9-16)26(35)33-11-10-20-23(17-4-2-3-5-21(17)33)36-25(31-20)24(34)32-22-18(27)12-15(28)13-19(22)29;16-8-11-2-1-5-14-12(11)15-9-13(10-15)3-6-17-7-4-13/h2-9,12-13,30H,10-11H2,1H3,(H,32,34);1-2,5,8H,3-4,6-7,9-10H2.
What are the key properties of N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde?
N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 757.26 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-difluorophenyl)-6-[4-(methylamino)benzoyl]-4,5-dihydro-[1,3]thiazolo[4,5-d][1]benzazepine-2-carboxamide;2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 142512424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).