N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C43H35ClFN5O4S — CID 121276521

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4ccccc4nc3N3CC4(CCOCC4)C3)cc1)CC2
InChIInChI=1S/C43H35ClFN5O4S/c44-32-8-5-9-33(45)37(32)48-41(52)36-23-28-16-19-50(35-11-4-2-7-30(35)38(28)55-36)42(53)26-12-14-29(15-13-26)46-40(51)31-22-27-6-1-3-10-34(27)47-39(31)49-24-43(25-49)17-20-54-21-18-43/h1-15,22-23H,16-21,24-25H2,(H,46,51)(H,48,52)
InChIKeyAPHNUAKKCYBJKL-UHFFFAOYSA-N
MW772.30 g/mol
LogP9.08
Rot. Bonds6

About N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276521) has the molecular formula C43H35ClFN5O4S and a molecular weight of 772.30 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID121276521
Molecular FormulaC43H35ClFN5O4S
Molecular Weight772.30 g/mol
Exact Mass771.21
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4ccccc4nc3N3CC4(CCOCC4)C3)cc1)CC2
InChIInChI=1S/C43H35ClFN5O4S/c44-32-8-5-9-33(45)37(32)48-41(52)36-23-28-16-19-50(35-11-4-2-7-30(35)38(28)55-36)42(53)26-12-14-29(15-13-26)46-40(51)31-22-27-6-1-3-10-34(27)47-39(31)49-24-43(25-49)17-20-54-21-18-43/h1-15,22-23H,16-21,24-25H2,(H,46,51)(H,48,52)
InChIKeyAPHNUAKKCYBJKL-UHFFFAOYSA-N
XLogP9.08
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.30
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276521) is N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4ccccc4nc3N3CC4(CCOCC4)C3)cc1)CC2.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is APHNUAKKCYBJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35ClFN5O4S/c44-32-8-5-9-33(45)37(32)48-41(52)36-23-28-16-19-50(35-11-4-2-7-30(35)38(28)55-36)42(53)26-12-14-29(15-13-26)46-40(51)31-22-27-6-1-3-10-34(27)47-39(31)49-24-43(25-49)17-20-54-21-18-43/h1-15,22-23H,16-21,24-25H2,(H,46,51)(H,48,52).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 772.30 g/mol, XLogP of 9.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)quinoline-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).