tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate

C31H42ClF2N5O4 — CID 169183939

IUPACtert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@]1(COC2CC2)CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42ClF2N5O4/c1-5-30(18-41-21-7-8-21)17-37(13-14-39(30)28(40)43-29(2,3)4)26-22-9-10-23(32)24(34)25(22)35-27(36-26)42-19-31-11-6-12-38(31)16-20(33)15-31/h9-10,20-21H,5-8,11-19H2,1-4H3/t20-,30-,31?/m1/s1
InChIKeyKSQTYCTZZLTDEU-BVSJXGTJSA-N
MW622.16 g/mol
LogP5.76
Rot. Bonds8

About tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate

tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate (PubChem CID 169183939) has the molecular formula C31H42ClF2N5O4 and a molecular weight of 622.16 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate
PubChem CID169183939
Molecular FormulaC31H42ClF2N5O4
Molecular Weight622.16 g/mol
Exact Mass621.29
IUPAC Nametert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@]1(COC2CC2)CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42ClF2N5O4/c1-5-30(18-41-21-7-8-21)17-37(13-14-39(30)28(40)43-29(2,3)4)26-22-9-10-23(32)24(34)25(22)35-27(36-26)42-19-31-11-6-12-38(31)16-20(33)15-31/h9-10,20-21H,5-8,11-19H2,1-4H3/t20-,30-,31?/m1/s1
InChIKeyKSQTYCTZZLTDEU-BVSJXGTJSA-N
XLogP5.76
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.16
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrazolidine-1-carboxylate
CID 176727728
3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174241364
tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
CID 176727668
tert-butyl 1-[7-bromo-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 168995385
tert-butyl (6S,7R)-12-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 174149245
tert-butyl (1R,5S)-3-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521778
tert-butyl 3-[7-chloro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167467208
(3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169153722
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069127
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 168996053
tert-butyl 3-[7-bromo-6-(difluoromethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170004365

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate (CID 169183939) is tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate is CC[C@]1(COC2CC2)CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ccc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate?
The InChIKey is KSQTYCTZZLTDEU-BVSJXGTJSA-N. The full InChI is InChI=1S/C31H42ClF2N5O4/c1-5-30(18-41-21-7-8-21)17-37(13-14-39(30)28(40)43-29(2,3)4)26-22-9-10-23(32)24(34)25(22)35-27(36-26)42-19-31-11-6-12-38(31)16-20(33)15-31/h9-10,20-21H,5-8,11-19H2,1-4H3/t20-,30-,31?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate has a molecular weight of 622.16 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-(cyclopropyloxymethyl)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 169183939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).