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

C33H44F2N6O4S — CID 134183444

IUPAC1-[[(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
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(CC3CC4(CC/C=C\CCCCCC4)CC(F)N3)c2=O)cn1
InChIInChI=1S/C33H44F2N6O4S/c1-39-20-24(19-36-39)21-41-30(42)27-16-26(46(44,45)38-33(23-34)14-15-33)10-11-28(27)40(31(41)43)22-25-17-32(18-29(35)37-25)12-8-6-4-2-3-5-7-9-13-32/h4,6,10-11,16,19-20,25,29,37-38H,2-3,5,7-9,12-15,17-18,21-23H2,1H3/b6-4-
InChIKeySOIOJLZHHPWXTR-XQRVVYSFSA-N
MW658.82 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 134183444) has the molecular formula C33H44F2N6O4S and a molecular weight of 658.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID134183444
Molecular FormulaC33H44F2N6O4S
Molecular Weight658.82 g/mol
Exact Mass658.31
IUPAC Name1-[[(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
SMILESCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(CC3CC4(CC/C=C\CCCCCC4)CC(F)N3)c2=O)cn1
InChIInChI=1S/C33H44F2N6O4S/c1-39-20-24(19-36-39)21-41-30(42)27-16-26(46(44,45)38-33(23-34)14-15-33)10-11-28(27)40(31(41)43)22-25-17-32(18-29(35)37-25)12-8-6-4-2-3-5-7-9-13-32/h4,6,10-11,16,19-20,25,29,37-38H,2-3,5,7-9,12-15,17-18,21-23H2,1H3/b6-4-
InChIKeySOIOJLZHHPWXTR-XQRVVYSFSA-N
XLogP4.45
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.82
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(CC3CC4(CC/C=C\CCCCCC4)CC(F)N3)c2=O)cn1.
What is the InChIKey of 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?
The InChIKey is SOIOJLZHHPWXTR-XQRVVYSFSA-N. The full InChI is InChI=1S/C33H44F2N6O4S/c1-39-20-24(19-36-39)21-41-30(42)27-16-26(46(44,45)38-33(23-34)14-15-33)10-11-28(27)40(31(41)43)22-25-17-32(18-29(35)37-25)12-8-6-4-2-3-5-7-9-13-32/h4,6,10-11,16,19-20,25,29,37-38H,2-3,5,7-9,12-15,17-18,21-23H2,1H3/b6-4-.
What are the key properties of 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?
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 has a molecular weight of 658.82 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134183444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).