N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide

C28H30F3N5O4 — CID 130400643

About N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide

N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide (PubChem CID 130400643) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide
• PubChem CID: 130400643
• Molecular Formula: C28H30F3N5O4
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)c4ccc(F)cc4F)C3)c(F)cc21
• InChI: InChI=1S/C28H30F3N5O4/c1-15(2)36-24-12-22(31)23(11-20(24)26(38)35(28(36)40)13-16-5-6-16)33-27(39)34-9-3-4-18(14-34)32-25(37)19-8-7-17(29)10-21(19)30/h7-8,10-12,15-16,18H,3-6,9,13-14H2,1-2H3,(H,32,37)(H,33,39)
• InChIKey: CCCRLJHFYLXIGY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 105.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide?

The IUPAC name of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide (CID 130400643) is N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide?

The canonical SMILES for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCC(NC(=O)c4ccc(F)cc4F)C3)c(F)cc21.

What is the InChIKey of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide?

The InChIKey is CCCRLJHFYLXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c1-15(2)36-24-12-22(31)23(11-20(24)26(38)35(28(36)40)13-16-5-6-16)33-27(39)34-9-3-4-18(14-34)32-25(37)19-8-7-17(29)10-21(19)30/h7-8,10-12,15-16,18H,3-6,9,13-14H2,1-2H3,(H,32,37)(H,33,39).

What are the key properties of N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide?

N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[(2,4-difluorobenzoyl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 130400643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).