(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C21H20ClFN2O — CID 7524608

IUPAC(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C21H20ClFN2O/c1-20(2)15-6-3-4-9-18(15)25-13-11-19(26)24-21(20,25)12-10-14-16(22)7-5-8-17(14)23/h3-10,12H,11,13H2,1-2H3,(H,24,26)/b12-10+/t21-/m0/s1
InChIKeyOACBLNTXAXCPGB-ACUNGTFPSA-N
MW370.86 g/mol
LogP4.51
Rot. Bonds2

About (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 7524608) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID7524608
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C21H20ClFN2O/c1-20(2)15-6-3-4-9-18(15)25-13-11-19(26)24-21(20,25)12-10-14-16(22)7-5-8-17(14)23/h3-10,12H,11,13H2,1-2H3,(H,24,26)/b12-10+/t21-/m0/s1
InChIKeyOACBLNTXAXCPGB-ACUNGTFPSA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 7524608) is (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is CC1(C)c2ccccc2N2CCC(=O)N[C@@]21/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is OACBLNTXAXCPGB-ACUNGTFPSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-20(2)15-6-3-4-9-18(15)25-13-11-19(26)24-21(20,25)12-10-14-16(22)7-5-8-17(14)23/h3-10,12H,11,13H2,1-2H3,(H,24,26)/b12-10+/t21-/m0/s1.
What are the key properties of (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
(10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 370.86 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-10a-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 7524608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).