7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C22H38FN7O4S — CID 140835940

IUPAC7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(C)CC4)C(F)CC3N(CC3CNN(C)C3)C2=O)CN1
InChIInChI=1S/C22H38FN7O4S/c1-22(4-5-22)26-35(33,34)19-6-16-18(7-17(19)23)29(12-14-8-24-27(2)10-14)21(32)30(20(16)31)13-15-9-25-28(3)11-15/h14-19,24-26H,4-13H2,1-3H3
InChIKeyQVVMPPSBALYIAQ-UHFFFAOYSA-N
MW515.66 g/mol
LogP-0.66
Rot. Bonds7

About 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835940) has the molecular formula C22H38FN7O4S and a molecular weight of 515.66 g/mol. Its IUPAC name is 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835940
Molecular FormulaC22H38FN7O4S
Molecular Weight515.66 g/mol
Exact Mass515.27
IUPAC Name7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(C)CC4)C(F)CC3N(CC3CNN(C)C3)C2=O)CN1
InChIInChI=1S/C22H38FN7O4S/c1-22(4-5-22)26-35(33,34)19-6-16-18(7-17(19)23)29(12-14-8-24-27(2)10-14)21(32)30(20(16)31)13-15-9-25-28(3)11-15/h14-19,24-26H,4-13H2,1-3H3
InChIKeyQVVMPPSBALYIAQ-UHFFFAOYSA-N
XLogP-0.66
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide with MolForge

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Related Compounds

N-(1-methylcyclopropyl)-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835848
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835933
N-(1-cyanocyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835937
1-(2-fluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835857
1-(2,2-difluoroethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835682
1-(2-ethoxyethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836011
1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835972
3-[(2,5-dimethylpyrazolidin-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835785
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835579
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-6-fluoro-1-(2-fluoroethyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884766
3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836041

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835940) is 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(C)CC4)C(F)CC3N(CC3CNN(C)C3)C2=O)CN1.
What is the InChIKey of 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is QVVMPPSBALYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN7O4S/c1-22(4-5-22)26-35(33,34)19-6-16-18(7-17(19)23)29(12-14-8-24-27(2)10-14)21(32)30(20(16)31)13-15-9-25-28(3)11-15/h14-19,24-26H,4-13H2,1-3H3.
What are the key properties of 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 515.66 g/mol, XLogP of -0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).