(3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide

C32H36FN5O4 — CID 130243153

About (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide

(3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide (PubChem CID 130243153) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide
• PubChem CID: 130243153
• Molecular Formula: C32H36FN5O4
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.28
• IUPAC Name: (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCC[C@@H](NC(=O)c4ccc5c(c4)CC=CC5)C3)c(F)cc21
• InChI: InChI=1S/C32H36FN5O4/c1-19(2)38-28-16-26(33)27(15-25(28)30(40)37(32(38)42)17-20-9-10-20)35-31(41)36-13-5-8-24(18-36)34-29(39)23-12-11-21-6-3-4-7-22(21)14-23/h3-4,11-12,14-16,19-20,24H,5-10,13,17-18H2,1-2H3,(H,34,39)(H,35,41)/t24-/m1/s1
• InChIKey: CGZDXQZYYQWWIP-XMMPIXPASA-N
• XLogP: 4.37
• TPSA: 105.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide (CID 130243153) is (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCC[C@@H](NC(=O)c4ccc5c(c4)CC=CC5)C3)c(F)cc21.

What is the InChIKey of (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide?

The InChIKey is CGZDXQZYYQWWIP-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-19(2)38-28-16-26(33)27(15-25(28)30(40)37(32(38)42)17-20-9-10-20)35-31(41)36-13-5-8-24(18-36)34-29(39)23-12-11-21-6-3-4-7-22(21)14-23/h3-4,11-12,14-16,19-20,24H,5-10,13,17-18H2,1-2H3,(H,34,39)(H,35,41)/t24-/m1/s1.

What are the key properties of (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide?

(3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-(5,8-dihydronaphthalene-2-carbonylamino)piperidine-1-carboxamide is sourced from PubChem (CID 130243153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).