4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol

C34H36ClF2N5O2 — CID 174348935

IUPAC4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc(N3CC[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1
InChIInChI=1S/C34H36ClF2N5O2/c1-19-15-34(9-3-10-42(34)16-19)18-44-33-39-31-25(32(40-33)41-11-8-21-6-7-22(17-41)38-21)14-26(35)29(30(31)37)24-13-23(43)12-20-4-2-5-27(36)28(20)24/h2,4-5,12-14,19,21-22,38,43H,3,6-11,15-18H2,1H3/t19-,21-,22+,34+/m1/s1
InChIKeyOXZKNTBRNVKAGS-HKZQTNHASA-N
MW620.14 g/mol
LogP6.67
Rot. Bonds5

About 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol

4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 174348935) has the molecular formula C34H36ClF2N5O2 and a molecular weight of 620.14 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
PubChem CID174348935
Molecular FormulaC34H36ClF2N5O2
Molecular Weight620.14 g/mol
Exact Mass619.25
IUPAC Name4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc(N3CC[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1
InChIInChI=1S/C34H36ClF2N5O2/c1-19-15-34(9-3-10-42(34)16-19)18-44-33-39-31-25(32(40-33)41-11-8-21-6-7-22(17-41)38-21)14-26(35)29(30(31)37)24-13-23(43)12-20-4-2-5-27(36)28(20)24/h2,4-5,12-14,19,21-22,38,43H,3,6-11,15-18H2,1H3/t19-,21-,22+,34+/m1/s1
InChIKeyOXZKNTBRNVKAGS-HKZQTNHASA-N
XLogP6.67
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.14
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S,8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174348943
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 165123765
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
CID 165123849
5-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 166929162
5-chloro-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 172693423
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 165123958
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 170624302
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167610470
5-cyclopropyl-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170002477
2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-fluorophenol
CID 171453912
5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175636935
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 175637487

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?
The IUPAC name of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol (CID 174348935) is 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol is C[C@H]1CN2CCC[C@@]2(COc2nc(N3CC[C@H]4CC[C@@H](C3)N4)c3cc(Cl)c(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1.
What is the InChIKey of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?
The InChIKey is OXZKNTBRNVKAGS-HKZQTNHASA-N. The full InChI is InChI=1S/C34H36ClF2N5O2/c1-19-15-34(9-3-10-42(34)16-19)18-44-33-39-31-25(32(40-33)41-11-8-21-6-7-22(17-41)38-21)14-26(35)29(30(31)37)24-13-23(43)12-20-4-2-5-27(36)28(20)24/h2,4-5,12-14,19,21-22,38,43H,3,6-11,15-18H2,1H3/t19-,21-,22+,34+/m1/s1.
What are the key properties of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol?
4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 620.14 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 174348935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).