2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

C29H26F2N4O4 — CID 166080593

About 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 166080593) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 166080593
• Molecular Formula: C29H26F2N4O4
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1CC1COc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H26F2N4O4/c30-23-10-22-26(25(31)24(23)21-9-18(36)7-14-3-1-2-4-19(14)21)33-29(39-13-15-8-20(15)28(37)38)34-27(22)35-11-16-5-6-17(12-35)32-16/h1-4,7,9-10,15-17,20,32,36H,5-6,8,11-13H2,(H,37,38)
• InChIKey: AZCRKFPKQUTWAB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 166080593) is 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1COc1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?

The InChIKey is AZCRKFPKQUTWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c30-23-10-22-26(25(31)24(23)21-9-18(36)7-14-3-1-2-4-19(14)21)33-29(39-13-15-8-20(15)28(37)38)34-27(22)35-11-16-5-6-17(12-35)32-16/h1-4,7,9-10,15-17,20,32,36H,5-6,8,11-13H2,(H,37,38).

What are the key properties of 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?

2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 532.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166080593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).