(3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide

C29H30F3N5O4 — CID 130221334

About (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide

(3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide (PubChem CID 130221334) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide
• PubChem CID: 130221334
• Molecular Formula: C29H30F3N5O4
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC2(F)F)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4Cc5ccccc5C4=O)C3)c(F)cc21
• InChI: InChI=1S/C29H30F3N5O4/c1-16(2)37-24-11-22(30)23(10-21(24)26(39)36(28(37)41)14-18-12-29(18,31)32)33-27(40)34-9-5-7-19(15-34)35-13-17-6-3-4-8-20(17)25(35)38/h3-4,6,8,10-11,16,18-19H,5,7,9,12-15H2,1-2H3,(H,33,40)/t18?,19-/m1/s1
• InChIKey: PFRQJHASAKHIBQ-MUMRKEEXSA-N
• XLogP: 4.19
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide (CID 130221334) is (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC2(F)F)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4Cc5ccccc5C4=O)C3)c(F)cc21.

What is the InChIKey of (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide?

The InChIKey is PFRQJHASAKHIBQ-MUMRKEEXSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-16(2)37-24-11-22(30)23(10-21(24)26(39)36(28(37)41)14-18-12-29(18,31)32)33-27(40)34-9-5-7-19(15-34)35-13-17-6-3-4-8-20(17)25(35)38/h3-4,6,8,10-11,16,18-19H,5,7,9,12-15H2,1-2H3,(H,33,40)/t18?,19-/m1/s1.

What are the key properties of (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide?

(3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(3-oxo-1H-isoindol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 130221334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).