N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C20H29FN4O5S — CID 140835735

About N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835735) has the molecular formula C20H29FN4O5S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• PubChem CID: 140835735
• Molecular Formula: C20H29FN4O5S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.18
• IUPAC Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• SMILES: C#CCN1C(=O)N(CC2CC(C)NO2)C(=O)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
• InChI: InChI=1S/C20H29FN4O5S/c1-3-8-24-17-5-4-15(31(28,29)23-20(12-21)6-7-20)10-16(17)18(26)25(19(24)27)11-14-9-13(2)22-30-14/h1,13-17,22-23H,4-12H2,2H3
• InChIKey: GEJIPTMNWNOHOT-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835735) is N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is C#CCN1C(=O)N(CC2CC(C)NO2)C(=O)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21.

What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The InChIKey is GEJIPTMNWNOHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O5S/c1-3-8-24-17-5-4-15(31(28,29)23-20(12-21)6-7-20)10-16(17)18(26)25(19(24)27)11-14-9-13(2)22-30-14/h1,13-17,22-23H,4-12H2,2H3.

What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 456.54 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).