[(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol

C12H13ClN2O — CID 44545251

IUPAC[(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol
SMILESOC[C@@H]1CCC2=Nc3ccc(Cl)cc3CN21
InChIInChI=1S/C12H13ClN2O/c13-9-1-3-11-8(5-9)6-15-10(7-16)2-4-12(15)14-11/h1,3,5,10,16H,2,4,6-7H2/t10-/m0/s1
InChIKeyTWOWIOPJTCMWIY-JTQLQIEISA-N
MW236.70 g/mol
LogP2.34
Rot. Bonds1

About [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol

[(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol (PubChem CID 44545251) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol
PubChem CID44545251
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name[(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol
SMILESOC[C@@H]1CCC2=Nc3ccc(Cl)cc3CN21
InChIInChI=1S/C12H13ClN2O/c13-9-1-3-11-8(5-9)6-15-10(7-16)2-4-12(15)14-11/h1,3,5,10,16H,2,4,6-7H2/t10-/m0/s1
InChIKeyTWOWIOPJTCMWIY-JTQLQIEISA-N
XLogP2.34
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol?
The IUPAC name of [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol (CID 44545251) is [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol.
What is the SMILES notation for [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol?
The canonical SMILES for [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol is OC[C@@H]1CCC2=Nc3ccc(Cl)cc3CN21.
What is the InChIKey of [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol?
The InChIKey is TWOWIOPJTCMWIY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-9-1-3-11-8(5-9)6-15-10(7-16)2-4-12(15)14-11/h1,3,5,10,16H,2,4,6-7H2/t10-/m0/s1.
What are the key properties of [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol?
[(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol has a molecular weight of 236.70 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-chloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl]methanol is sourced from PubChem (CID 44545251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).