4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C35H36ClF3N4O3 — CID 171767101

IUPAC4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H36ClF3N4O3/c1-2-23-27(38)6-5-20-13-22(44)14-24(28(20)23)29-26(36)15-25-31(30(29)39)40-33(45-19-34-7-3-11-43(34)17-21(37)16-34)41-32(25)42-10-4-8-35(18-42)9-12-46-35/h5-6,13-15,21,44H,2-4,7-12,16-19H2,1H3/t21-,34+,35?/m1/s1
InChIKeyAIMKLYVUZMRGMP-BLZQAJARSA-N
MW653.15 g/mol
LogP7.36
Rot. Bonds6

About 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 171767101) has the molecular formula C35H36ClF3N4O3 and a molecular weight of 653.15 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID171767101
Molecular FormulaC35H36ClF3N4O3
Molecular Weight653.15 g/mol
Exact Mass652.24
IUPAC Name4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H36ClF3N4O3/c1-2-23-27(38)6-5-20-13-22(44)14-24(28(20)23)29-26(36)15-25-31(30(29)39)40-33(45-19-34-7-3-11-43(34)17-21(37)16-34)41-32(25)42-10-4-8-35(18-42)9-12-46-35/h5-6,13-15,21,44H,2-4,7-12,16-19H2,1H3/t21-,34+,35?/m1/s1
InChIKeyAIMKLYVUZMRGMP-BLZQAJARSA-N
XLogP7.36
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 171767101) is 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is AIMKLYVUZMRGMP-BLZQAJARSA-N. The full InChI is InChI=1S/C35H36ClF3N4O3/c1-2-23-27(38)6-5-20-13-22(44)14-24(28(20)23)29-26(36)15-25-31(30(29)39)40-33(45-19-34-7-3-11-43(34)17-21(37)16-34)41-32(25)42-10-4-8-35(18-42)9-12-46-35/h5-6,13-15,21,44H,2-4,7-12,16-19H2,1H3/t21-,34+,35?/m1/s1.
What are the key properties of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 653.15 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171767101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).