(7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one

C29H24ClF4N5O2 — CID 145113832

IUPAC(7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
SMILESNc1ncc(Cl)n2c([C@@H]3CC[C@H]4C=CCC(=O)N4C3)nc(-c3ccc(C(O)c4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C29H24ClF4N5O2/c30-22-13-36-27(35)25-24(37-28(39(22)25)17-8-10-19-2-1-3-23(40)38(19)14-17)15-4-6-16(7-5-15)26(41)20-12-18(29(32,33)34)9-11-21(20)31/h1-2,4-7,9,11-13,17,19,26,41H,3,8,10,14H2,(H2,35,36)/t17-,19-,26?/m1/s1
InChIKeyKKMQULWDCIVJPK-HUKSEONBSA-N
MW585.99 g/mol
LogP5.91
Rot. Bonds4

About (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one

(7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one (PubChem CID 145113832) has the molecular formula C29H24ClF4N5O2 and a molecular weight of 585.99 g/mol. Its IUPAC name is (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

Compound Name(7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
PubChem CID145113832
Molecular FormulaC29H24ClF4N5O2
Molecular Weight585.99 g/mol
Exact Mass585.16
IUPAC Name(7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
SMILESNc1ncc(Cl)n2c([C@@H]3CC[C@H]4C=CCC(=O)N4C3)nc(-c3ccc(C(O)c4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C29H24ClF4N5O2/c30-22-13-36-27(35)25-24(37-28(39(22)25)17-8-10-19-2-1-3-23(40)38(19)14-17)15-4-6-16(7-5-15)26(41)20-12-18(29(32,33)34)9-11-21(20)31/h1-2,4-7,9,11-13,17,19,26,41H,3,8,10,14H2,(H2,35,36)/t17-,19-,26?/m1/s1
InChIKeyKKMQULWDCIVJPK-HUKSEONBSA-N
XLogP5.91
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.99
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456542
(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 145113823
1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one
CID 145113856
(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 145112707
(7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 145113859
4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123347763
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282975
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283746
4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456360
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283062
(7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 145112678
4-[8-amino-5-chloro-3-(6-methyl-1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145112606

Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?
The IUPAC name of (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one (CID 145113832) is (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one.
What is the SMILES notation for (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?
The canonical SMILES for (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one is Nc1ncc(Cl)n2c([C@@H]3CC[C@H]4C=CCC(=O)N4C3)nc(-c3ccc(C(O)c4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?
The InChIKey is KKMQULWDCIVJPK-HUKSEONBSA-N. The full InChI is InChI=1S/C29H24ClF4N5O2/c30-22-13-36-27(35)25-24(37-28(39(22)25)17-8-10-19-2-1-3-23(40)38(19)14-17)15-4-6-16(7-5-15)26(41)20-12-18(29(32,33)34)9-11-21(20)31/h1-2,4-7,9,11-13,17,19,26,41H,3,8,10,14H2,(H2,35,36)/t17-,19-,26?/m1/s1.
What are the key properties of (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?
(7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one has a molecular weight of 585.99 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-7-[8-amino-5-chloro-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 145113832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).