[(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol

C29H27ClF4N2O5 — CID 168906574

About [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol

[(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol (PubChem CID 168906574) has the molecular formula C29H27ClF4N2O5 and a molecular weight of 594.99 g/mol. Its IUPAC name is [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol.

Molecular Properties

• Compound Name: [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol
• PubChem CID: 168906574
• Molecular Formula: C29H27ClF4N2O5
• Molecular Weight: 594.99 g/mol
• Exact Mass: 594.15
• IUPAC Name: [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol
• SMILES: COCOc1cc(-c2c(F)cc3c(OC(C)(C)C)nc(OC[C@]4(CO)CC4(F)F)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C29H27ClF4N2O5/c1-27(2,3)41-25-18-10-20(31)22(17-9-16(40-14-38-4)8-15-6-5-7-19(30)21(15)17)23(32)24(18)35-26(36-25)39-13-28(12-37)11-29(28,33)34/h5-10,37H,11-14H2,1-4H3/t28-/m1/s1
• InChIKey: DOQMKRPGKUXMBZ-MUUNZHRXSA-N
• XLogP: 6.94
• TPSA: 82.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.99
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol?

The IUPAC name of [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol (CID 168906574) is [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol.

What is the SMILES notation for [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol?

The canonical SMILES for [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol is COCOc1cc(-c2c(F)cc3c(OC(C)(C)C)nc(OC[C@]4(CO)CC4(F)F)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol?

The InChIKey is DOQMKRPGKUXMBZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H27ClF4N2O5/c1-27(2,3)41-25-18-10-20(31)22(17-9-16(40-14-38-4)8-15-6-5-7-19(30)21(15)17)23(32)24(18)35-26(36-25)39-13-28(12-37)11-29(28,33)34/h5-10,37H,11-14H2,1-4H3/t28-/m1/s1.

What are the key properties of [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol?

[(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol has a molecular weight of 594.99 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methanol is sourced from PubChem (CID 168906574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).