1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide

C35H53FN6O3S — CID 134183476

IUPAC1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide
SMILESCn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCC3CCCC4(CCCCCCCCCCC4)N3)C2=O)cn1
InChIInChI=1S/C35H53FN6O3S/c1-40-24-28(23-37-40)25-41-26-29-22-31(46(44,45)39-35(27-36)19-20-35)13-14-32(29)42(33(41)43)21-15-30-12-11-18-34(38-30)16-9-7-5-3-2-4-6-8-10-17-34/h13-14,22-24,30,38-39H,2-12,15-21,25-27H2,1H3
InChIKeySYABMBZHBWEIJH-UHFFFAOYSA-N
MW656.91 g/mol
LogP6.72
Rot. Bonds9

About 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide

1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide (PubChem CID 134183476) has the molecular formula C35H53FN6O3S and a molecular weight of 656.91 g/mol. Its IUPAC name is 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide
PubChem CID134183476
Molecular FormulaC35H53FN6O3S
Molecular Weight656.91 g/mol
Exact Mass656.39
IUPAC Name1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide
SMILESCn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCC3CCCC4(CCCCCCCCCCC4)N3)C2=O)cn1
InChIInChI=1S/C35H53FN6O3S/c1-40-24-28(23-37-40)25-41-26-29-22-31(46(44,45)39-35(27-36)19-20-35)13-14-32(29)42(33(41)43)21-15-30-12-11-18-34(38-30)16-9-7-5-3-2-4-6-8-10-17-34/h13-14,22-24,30,38-39H,2-12,15-21,25-27H2,1H3
InChIKeySYABMBZHBWEIJH-UHFFFAOYSA-N
XLogP6.72
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide with MolForge

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Related Compounds

7-(1-Cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
CID 164625313
US10239843, Example 566
CID 134169739
CID 121398123
CID 121398123
1-[[(9Z)-4-fluoro-3-azaspiro[5.10]hexadec-9-en-2-yl]methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183444
1-[[(9Z)-5-fluoro-3-azaspiro[5.10]hexadec-9-en-4-yl]methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183616
3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
CID 163419428
1-[[(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-2-oxo-1,3-dihydroquinazolin-7-yl]methyl]pyrazole-3-sulfonamide
CID 176152037
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398189
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398197
N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398500
N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-lambda6-sulfanyl]-1-methylcyclopropan-1-amine
CID 170744315
1-(1-methylcyclopropyl)-8-[(2R)-2-methylpiperidin-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]-4-oxo-2H-quinazoline-6-sulfonamide
CID 175991209

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide?
The IUPAC name of 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide (CID 134183476) is 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide.
What is the SMILES notation for 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide?
The canonical SMILES for 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide is Cn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCC3CCCC4(CCCCCCCCCCC4)N3)C2=O)cn1.
What is the InChIKey of 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide?
The InChIKey is SYABMBZHBWEIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53FN6O3S/c1-40-24-28(23-37-40)25-41-26-29-22-31(46(44,45)39-35(27-36)19-20-35)13-14-32(29)42(33(41)43)21-15-30-12-11-18-34(38-30)16-9-7-5-3-2-4-6-8-10-17-34/h13-14,22-24,30,38-39H,2-12,15-21,25-27H2,1H3.
What are the key properties of 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide?
1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide has a molecular weight of 656.91 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-azaspiro[5.11]heptadecan-2-yl)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-quinazoline-6-sulfonamide is sourced from PubChem (CID 134183476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).