9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one

C34H30F3N5O3 — CID 58525112

IUPAC9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
SMILESCCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6ccc7c(c6)C(C)=NC7)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30F3N5O3/c1-3-31(43)41-12-10-40(11-13-41)30-9-7-25(16-28(30)34(35,36)37)42-32-24(19-45-33(42)44)18-39-29-8-6-22(15-27(29)32)21-4-5-23-17-38-20(2)26(23)14-21/h4-9,14-16,18H,3,10-13,17,19H2,1-2H3
InChIKeyCJMQTYOTWMFVLS-UHFFFAOYSA-N
MW613.64 g/mol
LogP7.09
Rot. Bonds4

About 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one

9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (PubChem CID 58525112) has the molecular formula C34H30F3N5O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.

Molecular Properties

Compound Name9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
PubChem CID58525112
Molecular FormulaC34H30F3N5O3
Molecular Weight613.64 g/mol
Exact Mass613.23
IUPAC Name9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
SMILESCCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6ccc7c(c6)C(C)=NC7)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30F3N5O3/c1-3-31(43)41-12-10-40(11-13-41)30-9-7-25(16-28(30)34(35,36)37)42-32-24(19-45-33(42)44)18-39-29-8-6-22(15-27(29)32)21-4-5-23-17-38-20(2)26(23)14-21/h4-9,14-16,18H,3,10-13,17,19H2,1-2H3
InChIKeyCJMQTYOTWMFVLS-UHFFFAOYSA-N
XLogP7.09
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4-(2-oxo-9-(quinolin-3-yl)-2,4-dihydro-1H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl)propanenitrile
CID 72199292
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-1H-[1,3]oxazino[5,4-c]quinolin-2(4H)-one
CID 46191509
Methyl 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoate
CID 49871896
(R)-1-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)-2-methylpropan-1-one
CID 171658295
(R)-1-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 171658350
(R)-2-fluoro-1-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 171658380
(R)-3-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)-3-oxopropanenitrile
CID 171658475
Tert-butyl 4-(4-(9-chloro-2-oxo-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl)-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
CID 46191440
Tert-butyl 4-(4-(2-oxo-9-(quinolin-3-yl)-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl)-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
CID 46191508
9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
CID 46191510
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-1H-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829

Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The IUPAC name of 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (CID 58525112) is 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.
What is the SMILES notation for 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The canonical SMILES for 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one is CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6ccc7c(c6)C(C)=NC7)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The InChIKey is CJMQTYOTWMFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O3/c1-3-31(43)41-12-10-40(11-13-41)30-9-7-25(16-28(30)34(35,36)37)42-32-24(19-45-33(42)44)18-39-29-8-6-22(15-27(29)32)21-4-5-23-17-38-20(2)26(23)14-21/h4-9,14-16,18H,3,10-13,17,19H2,1-2H3.
What are the key properties of 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one has a molecular weight of 613.64 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-1H-isoindol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one is sourced from PubChem (CID 58525112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).