8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C23H24FN5O3 — CID 665951

IUPAC8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)CC32)C1=O
InChIInChI=1S/C23H24FN5O3/c1-26-20(30)23(21(31)27(2)22(26)32)12-14-11-15(25)7-8-17(14)29-10-9-28(13-19(23)29)18-6-4-3-5-16(18)24/h3-8,11,19H,9-10,12-13,25H2,1-2H3
InChIKeyHDCQCUNQDDNREQ-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.70
Rot. Bonds1

About 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 665951) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID665951
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)CC32)C1=O
InChIInChI=1S/C23H24FN5O3/c1-26-20(30)23(21(31)27(2)22(26)32)12-14-11-15(25)7-8-17(14)29-10-9-28(13-19(23)29)18-6-4-3-5-16(18)24/h3-8,11,19H,9-10,12-13,25H2,1-2H3
InChIKeyHDCQCUNQDDNREQ-UHFFFAOYSA-N
XLogP1.70
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 665951) is 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)CC32)C1=O.
What is the InChIKey of 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is HDCQCUNQDDNREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-26-20(30)23(21(31)27(2)22(26)32)12-14-11-15(25)7-8-17(14)29-10-9-28(13-19(23)29)18-6-4-3-5-16(18)24/h3-8,11,19H,9-10,12-13,25H2,1-2H3.
What are the key properties of 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 437.48 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 665951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).