4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C31H31ClF3N5O2 — CID 166080566

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166080566) has the molecular formula C31H31ClF3N5O2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166080566
• Molecular Formula: C31H31ClF3N5O2
• Molecular Weight: 598.07 g/mol
• Exact Mass: 597.21
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C[C@]1(COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1(F)F
• InChI: InChI=1S/C31H31ClF3N5O2/c1-39(2)15-30(14-31(30,34)35)16-42-29-37-27-23(28(38-29)40-12-18-7-8-19(13-40)36-18)11-24(32)25(26(27)33)22-10-20(41)9-17-5-3-4-6-21(17)22/h3-6,9-11,18-19,36,41H,7-8,12-16H2,1-2H3/t18?,19?,30-/m0/s1
• InChIKey: JPCPSMMEXISBRD-ILPUNINZSA-N
• XLogP: 5.85
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 166080566) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C[C@]1(COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1(F)F.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is JPCPSMMEXISBRD-ILPUNINZSA-N. The full InChI is InChI=1S/C31H31ClF3N5O2/c1-39(2)15-30(14-31(30,34)35)16-42-29-37-27-23(28(38-29)40-12-18-7-8-19(13-40)36-18)11-24(32)25(26(27)33)22-10-20(41)9-17-5-3-4-6-21(17)22/h3-6,9-11,18-19,36,41H,7-8,12-16H2,1-2H3/t18?,19?,30-/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 598.07 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166080566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).