(1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C45H53ClFN5O3Si — CID 174214224

About (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174214224) has the molecular formula C45H53ClFN5O3Si and a molecular weight of 794.49 g/mol. Its IUPAC name is (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174214224
• Molecular Formula: C45H53ClFN5O3Si
• Molecular Weight: 794.49 g/mol
• Exact Mass: 793.36
• IUPAC Name: (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)c3cc(Cl)c(-c4cccc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1
• InChI: InChI=1S/C45H53ClFN5O3Si/c1-27(2)56(28(3)4,29(5)6)20-17-32-12-8-11-31-13-9-14-35(38(31)32)39-37(46)21-36-41(40(39)47)48-43(55-26-45-18-10-19-51(45)23-30(7)22-45)49-42(36)50-24-33-15-16-34(25-50)52(33)44(53)54/h8-9,11-14,21,27-29,33-34H,7,10,15-16,18-19,22-26H2,1-6H3,(H,53,54)/t33-,34+,45?
• InChIKey: DLPWQEMZMWAVMF-GVIRFRDESA-N
• XLogP: 10.32
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.49
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174214224) is (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C=C1CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)c3cc(Cl)c(-c4cccc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1.

What is the InChIKey of (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is DLPWQEMZMWAVMF-GVIRFRDESA-N. The full InChI is InChI=1S/C45H53ClFN5O3Si/c1-27(2)56(28(3)4,29(5)6)20-17-32-12-8-11-31-13-9-14-35(38(31)32)39-37(46)21-36-41(40(39)47)48-43(55-26-45-18-10-19-51(45)23-30(7)22-45)49-42(36)50-24-33-15-16-34(25-50)52(33)44(53)54/h8-9,11-14,21,27-29,33-34H,7,10,15-16,18-19,22-26H2,1-6H3,(H,53,54)/t33-,34+,45?.

What are the key properties of (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 794.49 g/mol, XLogP of 10.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174214224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).