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(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

C32H32ClF3N4O2 — CID 168906638

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)c(F)cc23)C1
InChIInChI=1S/C32H32ClF3N4O2/c1-31(41)10-4-12-39(17-31)29-22-14-24(35)26(21-8-2-6-19-7-3-9-23(33)25(19)21)27(36)28(22)37-30(38-29)42-18-32-11-5-13-40(32)16-20(34)15-32/h2-3,6-9,14,20,41H,4-5,10-13,15-18H2,1H3/t20-,31+,32+/m1/s1
InChIKeyJXVKUHBXVDOOOH-XDHIMOHDSA-N
MW597.08 g/mol
LogP6.69
Rot. Bonds5

About (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 168906638) has the molecular formula C32H32ClF3N4O2 and a molecular weight of 597.08 g/mol. Its IUPAC name is (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
PubChem CID168906638
Molecular FormulaC32H32ClF3N4O2
Molecular Weight597.08 g/mol
Exact Mass596.22
IUPAC Name(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)c(F)cc23)C1
InChIInChI=1S/C32H32ClF3N4O2/c1-31(41)10-4-12-39(17-31)29-22-14-24(35)26(21-8-2-6-19-7-3-9-23(33)25(19)21)27(36)28(22)37-30(38-29)42-18-32-11-5-13-40(32)16-20(34)15-32/h2-3,6-9,14,20,41H,4-5,10-13,15-18H2,1H3/t20-,31+,32+/m1/s1
InChIKeyJXVKUHBXVDOOOH-XDHIMOHDSA-N
XLogP6.69
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.08
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (CID 168906638) is (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is C[C@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)c(F)cc23)C1.
What is the InChIKey of (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is JXVKUHBXVDOOOH-XDHIMOHDSA-N. The full InChI is InChI=1S/C32H32ClF3N4O2/c1-31(41)10-4-12-39(17-31)29-22-14-24(35)26(21-8-2-6-19-7-3-9-23(33)25(19)21)27(36)28(22)37-30(38-29)42-18-32-11-5-13-40(32)16-20(34)15-32/h2-3,6-9,14,20,41H,4-5,10-13,15-18H2,1H3/t20-,31+,32+/m1/s1.
What are the key properties of (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 597.08 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 168906638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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