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

C39H33ClFN5O4S — CID 121276395

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-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)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
InChIInChI=1S/C39H33ClFN5O4S/c40-29-7-3-8-30(41)33(29)44-37(48)32-21-25-14-18-46(31-9-2-1-5-27(31)34(25)51-32)38(49)24-10-12-26(13-11-24)43-36(47)28-6-4-17-42-35(28)45-22-39(23-45)15-19-50-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,43,47)(H,44,48)
InChIKeyZITXRTCPNHZADH-UHFFFAOYSA-N
MW722.24 g/mol
LogP7.93
Rot. Bonds6

About N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-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)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276395) has the molecular formula C39H33ClFN5O4S and a molecular weight of 722.24 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-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)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID121276395
Molecular FormulaC39H33ClFN5O4S
Molecular Weight722.24 g/mol
Exact Mass721.19
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-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)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
InChIInChI=1S/C39H33ClFN5O4S/c40-29-7-3-8-30(41)33(29)44-37(48)32-21-25-14-18-46(31-9-2-1-5-27(31)34(25)51-32)38(49)24-10-12-26(13-11-24)43-36(47)28-6-4-17-42-35(28)45-22-39(23-45)15-19-50-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,43,47)(H,44,48)
InChIKeyZITXRTCPNHZADH-UHFFFAOYSA-N
XLogP7.93
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 57.93
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)pyridine-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)pyridine-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)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276395) is N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-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)pyridine-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)pyridine-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)c3cccnc3N3CC4(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)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is ZITXRTCPNHZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClFN5O4S/c40-29-7-3-8-30(41)33(29)44-37(48)32-21-25-14-18-46(31-9-2-1-5-27(31)34(25)51-32)38(49)24-10-12-26(13-11-24)43-36(47)28-6-4-17-42-35(28)45-22-39(23-45)15-19-50-20-16-39/h1-13,17,21H,14-16,18-20,22-23H2,(H,43,47)(H,44,48).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-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)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 722.24 g/mol, XLogP of 7.93, 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)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).