[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate

C20H19ClFN5O2 — CID 121433562

IUPAC[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
SMILESNC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(F)c3)ncnc12
InChIInChI=1S/C20H19ClFN5O2/c21-14-6-5-12(9-15(14)22)16(10-27-7-2-8-27)26-19-13-3-1-4-17(29-20(23)28)18(13)24-11-25-19/h1,3-6,9,11,16H,2,7-8,10H2,(H2,23,28)(H,24,25,26)/t16-/m1/s1
InChIKeyRUIXDFJZZZNCPI-MRXNPFEDSA-N
MW415.86 g/mol
LogP3.74
Rot. Bonds6

About [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate

[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate (PubChem CID 121433562) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate.

Molecular Properties

Compound Name[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
PubChem CID121433562
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
SMILESNC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(F)c3)ncnc12
InChIInChI=1S/C20H19ClFN5O2/c21-14-6-5-12(9-15(14)22)16(10-27-7-2-8-27)26-19-13-3-1-4-17(29-20(23)28)18(13)24-11-25-19/h1,3-6,9,11,16H,2,7-8,10H2,(H2,23,28)(H,24,25,26)/t16-/m1/s1
InChIKeyRUIXDFJZZZNCPI-MRXNPFEDSA-N
XLogP3.74
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
The IUPAC name of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate (CID 121433562) is [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate.
What is the SMILES notation for [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
The canonical SMILES for [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate is NC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(F)c3)ncnc12.
What is the InChIKey of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
The InChIKey is RUIXDFJZZZNCPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-14-6-5-12(9-15(14)22)16(10-27-7-2-8-27)26-19-13-3-1-4-17(29-20(23)28)18(13)24-11-25-19/h1,3-6,9,11,16H,2,7-8,10H2,(H2,23,28)(H,24,25,26)/t16-/m1/s1.
What are the key properties of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate has a molecular weight of 415.86 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate is sourced from PubChem (CID 121433562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).