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

C34H30F3N5O3 — CID 123240986

IUPAC9-(2,3-dihydroquinolin-3-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(C6C=c7ccccc7=NC6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30F3N5O3/c1-2-31(43)41-13-11-40(12-14-41)30-10-8-25(17-27(30)34(35,36)37)42-32-24(20-45-33(42)44)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23/h3-10,15-17,19,23H,2,11-14,18,20H2,1H3
InChIKeyCOYCEKVFFHFVMO-UHFFFAOYSA-N
MW613.64 g/mol
LogP5.30
Rot. Bonds4

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

9-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (PubChem CID 123240986) has the molecular formula C34H30F3N5O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is 9-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.

Molecular Properties

Compound Name9-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
PubChem CID123240986
Molecular FormulaC34H30F3N5O3
Molecular Weight613.64 g/mol
Exact Mass613.23
IUPAC Name9-(2,3-dihydroquinolin-3-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(C6C=c7ccccc7=NC6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H30F3N5O3/c1-2-31(43)41-13-11-40(12-14-41)30-10-8-25(17-27(30)34(35,36)37)42-32-24(20-45-33(42)44)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23/h3-10,15-17,19,23H,2,11-14,18,20H2,1H3
InChIKeyCOYCEKVFFHFVMO-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one with MolForge

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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
2-[4-(6-Fluoro-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-N-quinolin-6-yl-acetamide
CID 10025916
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
4-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49781257
3-Methoxy-1-[4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 49780177
Ethyl 1-benzyl-2-oxo-5-pyridin-3-yl-3,4-dihydrobenzo[h][1,6]naphthyridine-9-carboxylate
CID 76310867
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-4-methoxypiperidin-1-yl)ethan-1-one
CID 169683475
(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
methyl (R)-4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)-4-methoxypiperidine-1-carboxylate
CID 171658395
(R)-3-(4-methoxy-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)-3-oxopropanenitrile
CID 171658475

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydroquinolin-3-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-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (CID 123240986) is 9-(2,3-dihydroquinolin-3-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-(2,3-dihydroquinolin-3-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-(2,3-dihydroquinolin-3-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(C6C=c7ccccc7=NC6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 9-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The InChIKey is COYCEKVFFHFVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O3/c1-2-31(43)41-13-11-40(12-14-41)30-10-8-25(17-27(30)34(35,36)37)42-32-24(20-45-33(42)44)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23/h3-10,15-17,19,23H,2,11-14,18,20H2,1H3.
What are the key properties of 9-(2,3-dihydroquinolin-3-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
9-(2,3-dihydroquinolin-3-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 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydroquinolin-3-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 123240986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).