(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid

C30H34FN5O5 — CID 139369972

About (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid

(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139369972) has the molecular formula C30H34FN5O5 and a molecular weight of 563.63 g/mol. Its IUPAC name is (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
• PubChem CID: 139369972
• Molecular Formula: C30H34FN5O5
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.25
• IUPAC Name: (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc4ccc(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C30H34FN5O5/c31-22-8-9-24-23(16-22)26(37)35(20-32-24)19-30(41)12-13-34(18-29(30)10-4-5-11-29)27(38)36-15-14-33(28(39)40)17-25(36)21-6-2-1-3-7-21/h1-3,6-9,16,20,25,41H,4-5,10-15,17-19H2,(H,39,40)/t25-,30?/m0/s1
• InChIKey: VWGDAHFUYSTENW-SUHMBNCMSA-N
• XLogP: 3.69
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?

The IUPAC name of (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (CID 139369972) is (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?

The canonical SMILES for (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc4ccc(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.

What is the InChIKey of (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?

The InChIKey is VWGDAHFUYSTENW-SUHMBNCMSA-N. The full InChI is InChI=1S/C30H34FN5O5/c31-22-8-9-24-23(16-22)26(37)35(20-32-24)19-30(41)12-13-34(18-29(30)10-4-5-11-29)27(38)36-15-14-33(28(39)40)17-25(36)21-6-2-1-3-7-21/h1-3,6-9,16,20,25,41H,4-5,10-15,17-19H2,(H,39,40)/t25-,30?/m0/s1.

What are the key properties of (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?

(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 563.63 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139369972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).