6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C23H25N7O3 — CID 66929611

IUPAC6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)n3nc(N)nc3Nc3ccc(N4CCCC4)cc3)cc2NC1=O
InChIInChI=1S/C23H25N7O3/c1-23(2)20(32)26-17-13-14(5-10-18(17)33-23)19(31)30-22(27-21(24)28-30)25-15-6-8-16(9-7-15)29-11-3-4-12-29/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,32)(H3,24,25,27,28)
InChIKeyYQOVAFPCUUXLBG-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.00
Rot. Bonds4

About 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 66929611) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID66929611
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)n3nc(N)nc3Nc3ccc(N4CCCC4)cc3)cc2NC1=O
InChIInChI=1S/C23H25N7O3/c1-23(2)20(32)26-17-13-14(5-10-18(17)33-23)19(31)30-22(27-21(24)28-30)25-15-6-8-16(9-7-15)29-11-3-4-12-29/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,32)(H3,24,25,27,28)
InChIKeyYQOVAFPCUUXLBG-UHFFFAOYSA-N
XLogP3.00
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 66929941
2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56730180
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
dimethyl 3-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632527
N-[(4-chlorophenyl)methylideneamino]-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 71832192
6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796642
6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53476270
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
piperidin-1-yl-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanone
CID 109152366
piperidin-1-yl-[2-(4-pyrrolidin-1-ylanilino)-4-pyridinyl]methanone
CID 109166180
4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4,6-triamine
CID 80812289

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 66929611) is 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)n3nc(N)nc3Nc3ccc(N4CCCC4)cc3)cc2NC1=O.
What is the InChIKey of 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YQOVAFPCUUXLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-23(2)20(32)26-17-13-14(5-10-18(17)33-23)19(31)30-22(27-21(24)28-30)25-15-6-8-16(9-7-15)29-11-3-4-12-29/h5-10,13H,3-4,11-12H2,1-2H3,(H,26,32)(H3,24,25,27,28).
What are the key properties of 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 447.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66929611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).