3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

C31H30F3N7O4 — CID 130396533

About 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130396533) has the molecular formula C31H30F3N7O4 and a molecular weight of 621.62 g/mol. Its IUPAC name is 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130396533
• Molecular Formula: C31H30F3N7O4
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.23
• IUPAC Name: 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC(F)(F)C2)c(=O)c2cc(NC(=O)N3CCCC(n4cnc5cc(C#N)ccc5c4=O)C3)c(F)cc21
• InChI: InChI=1S/C31H30F3N7O4/c1-17(2)41-26-10-23(32)25(9-22(26)28(43)39(30(41)45)14-19-11-31(33,34)12-19)37-29(44)38-7-3-4-20(15-38)40-16-36-24-8-18(13-35)5-6-21(24)27(40)42/h5-6,8-10,16-17,19-20H,3-4,7,11-12,14-15H2,1-2H3,(H,37,44)
• InChIKey: RKJJPHMENWENIH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The IUPAC name of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130396533) is 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC(F)(F)C2)c(=O)c2cc(NC(=O)N3CCCC(n4cnc5cc(C#N)ccc5c4=O)C3)c(F)cc21.

What is the InChIKey of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The InChIKey is RKJJPHMENWENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O4/c1-17(2)41-26-10-23(32)25(9-22(26)28(43)39(30(41)45)14-19-11-31(33,34)12-19)37-29(44)38-7-3-4-20(15-38)40-16-36-24-8-18(13-35)5-6-21(24)27(40)42/h5-6,8-10,16-17,19-20H,3-4,7,11-12,14-15H2,1-2H3,(H,37,44).

What are the key properties of 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 621.62 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-cyano-4-oxoquinazolin-3-yl)-N-[3-[(3,3-difluorocyclobutyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130396533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).