3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol

C31H33ClF3N5O2 — CID 170945740

IUPAC3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol
SMILESOc1cc(Cl)c(C2CC2)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
InChIInChI=1S/C31H33ClF3N5O2/c32-23-9-20(41)8-21(25(23)16-2-3-16)26-24(34)10-22-28(27(26)35)37-30(38-29(22)39-13-18-4-5-19(14-39)36-18)42-15-31-6-1-7-40(31)12-17(33)11-31/h8-10,16-19,36,41H,1-7,11-15H2/t17-,18-,19+,31+/m1/s1
InChIKeyJYECGYHCMMFSDV-BNAFRMMHSA-N
MW600.09 g/mol
LogP5.71
Rot. Bonds6

About 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol

3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol (PubChem CID 170945740) has the molecular formula C31H33ClF3N5O2 and a molecular weight of 600.09 g/mol. Its IUPAC name is 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol
PubChem CID170945740
Molecular FormulaC31H33ClF3N5O2
Molecular Weight600.09 g/mol
Exact Mass599.23
IUPAC Name3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol
SMILESOc1cc(Cl)c(C2CC2)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
InChIInChI=1S/C31H33ClF3N5O2/c32-23-9-20(41)8-21(25(23)16-2-3-16)26-24(34)10-22-28(27(26)35)37-30(38-29(22)39-13-18-4-5-19(14-39)36-18)42-15-31-6-1-7-40(31)12-17(33)11-31/h8-10,16-19,36,41H,1-7,11-15H2/t17-,18-,19+,31+/m1/s1
InChIKeyJYECGYHCMMFSDV-BNAFRMMHSA-N
XLogP5.71
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.09
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile
CID 170945750
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
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
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
3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 169126226
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]quinazolin-7-yl]naphthalen-1-ol
CID 166102700
8-cyclopropyl-4-[4-[(1R,5S)-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]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 169228081
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
4-[6-chloro-4-[(1R,5S)-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-cyclopropyl-7-fluoro-1-benzothiophen-2-amine
CID 169299990
5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol
CID 175637468
6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-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]quinazoline
CID 166929406
7-(5-chloro-4-fluoro-1H-indol-3-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline
CID 167399998

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol?
The IUPAC name of 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol (CID 170945740) is 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol.
What is the SMILES notation for 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol?
The canonical SMILES for 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol is Oc1cc(Cl)c(C2CC2)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.
What is the InChIKey of 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol?
The InChIKey is JYECGYHCMMFSDV-BNAFRMMHSA-N. The full InChI is InChI=1S/C31H33ClF3N5O2/c32-23-9-20(41)8-21(25(23)16-2-3-16)26-24(34)10-22-28(27(26)35)37-30(38-29(22)39-13-18-4-5-19(14-39)36-18)42-15-31-6-1-7-40(31)12-17(33)11-31/h8-10,16-19,36,41H,1-7,11-15H2/t17-,18-,19+,31+/m1/s1.
What are the key properties of 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol?
3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol has a molecular weight of 600.09 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol is sourced from PubChem (CID 170945740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).