4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

C31H31F4N5O2 — CID 166080624

About 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166080624) has the molecular formula C31H31F4N5O2 and a molecular weight of 581.61 g/mol. Its IUPAC name is 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166080624
• Molecular Formula: C31H31F4N5O2
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.24
• IUPAC Name: 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C[C@@]1(COc2nc(N3C[C@@H]4CCC3CN4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1(F)F
• InChI: InChI=1S/C31H31F4N5O2/c1-39(2)15-30(14-31(30,34)35)16-42-29-37-27-23(28(38-29)40-13-18-7-8-19(40)12-36-18)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: RHVADVFQUFSHNI-JZKAQZHWSA-N
• XLogP: 5.34
• 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	581.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (CID 166080624) is 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C[C@@]1(COc2nc(N3C[C@@H]4CCC3CN4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1(F)F.

What is the InChIKey of 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is RHVADVFQUFSHNI-JZKAQZHWSA-N. The full InChI is InChI=1S/C31H31F4N5O2/c1-39(2)15-30(14-31(30,34)35)16-42-29-37-27-23(28(38-29)40-13-18-7-8-19(40)12-36-18)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-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 581.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166080624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).