[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol

C13H17ClFN3O — CID 166003461

IUPAC[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Cl)nc2c1CCC(F)C2
InChIInChI=1S/C13H17ClFN3O/c14-13-16-11-6-8(15)3-4-10(11)12(17-13)18-5-1-2-9(18)7-19/h8-9,19H,1-7H2/t8?,9-/m0/s1
InChIKeyVLLWDGMUDQSYSW-GKAPJAKFSA-N
MW285.75 g/mol
LogP1.92
Rot. Bonds2

About [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol

[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol (PubChem CID 166003461) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol
PubChem CID166003461
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Cl)nc2c1CCC(F)C2
InChIInChI=1S/C13H17ClFN3O/c14-13-16-11-6-8(15)3-4-10(11)12(17-13)18-5-1-2-9(18)7-19/h8-9,19H,1-7H2/t8?,9-/m0/s1
InChIKeyVLLWDGMUDQSYSW-GKAPJAKFSA-N
XLogP1.92
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol (CID 166003461) is [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Cl)nc2c1CCC(F)C2.
What is the InChIKey of [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol?
The InChIKey is VLLWDGMUDQSYSW-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-13-16-11-6-8(15)3-4-10(11)12(17-13)18-5-1-2-9(18)7-19/h8-9,19H,1-7H2/t8?,9-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol?
[(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol has a molecular weight of 285.75 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-7-fluoro-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 166003461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).