N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine

C25H19N7O4 — CID 155546406

IUPACN-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCCO6)c3)nn2)cc1
InChIInChI=1S/C25H19N7O4/c33-32(34)19-7-5-18(6-8-19)31-14-22(29-30-31)16-3-1-4-17(11-16)28-25-20-12-23-24(36-10-2-9-35-23)13-21(20)26-15-27-25/h1,3-8,11-15H,2,9-10H2,(H,26,27,28)
InChIKeyNCTOFYRQNSBENI-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.69
Rot. Bonds5

About N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine

N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine (PubChem CID 155546406) has the molecular formula C25H19N7O4 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine
PubChem CID155546406
Molecular FormulaC25H19N7O4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC NameN-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCCO6)c3)nn2)cc1
InChIInChI=1S/C25H19N7O4/c33-32(34)19-7-5-18(6-8-19)31-14-22(29-30-31)16-3-1-4-17(11-16)28-25-20-12-23-24(36-10-2-9-35-23)13-21(20)26-15-27-25/h1,3-8,11-15H,2,9-10H2,(H,26,27,28)
InChIKeyNCTOFYRQNSBENI-UHFFFAOYSA-N
XLogP4.69
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Zd-4190
CID 5329032
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
N-(1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330185
9-Methoxy-8-(2-methoxyethoxy)-2-(4-methyl-1H-imidazol-1-yl)benzo[c]-2,7-naphthyridin-4-amine
CID 44236914
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 134814268
N-(1-Benzyl-1H-indazol-5-yl)-6,7-dimethoxyquinazolin-4-amine
CID 44279443
4-(6,7-dimethoxy-4-quinazolinyl)-N-(4-nitrophenyl)-1-piperazinecarboxamide
CID 9911005
6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 6919145
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1H-1,2,3-triazol-1-yl)ethoxy]quinazolin-4-amine
CID 5329028
3-fluoro-4-({6-methoxy-7-[2-(1H-1,2,3-triazol-1-yl)ethoxy]quinazolin-4-yl}amino)benzonitrile
CID 5329034
9-Methoxy-8-(2-methoxyethoxy)-2-(4-phenyl-1H-imidazol-1-yl)benzo[c]-2,7-naphthyridin-4-amine
CID 44236915
6,7-Dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine
CID 71682985

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine?
The IUPAC name of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine (CID 155546406) is N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine.
What is the SMILES notation for N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine?
The canonical SMILES for N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine is O=[N+]([O-])c1ccc(-n2cc(-c3cccc(Nc4ncnc5cc6c(cc45)OCCCO6)c3)nn2)cc1.
What is the InChIKey of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine?
The InChIKey is NCTOFYRQNSBENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O4/c33-32(34)19-7-5-18(6-8-19)31-14-22(29-30-31)16-3-1-4-17(11-16)28-25-20-12-23-24(36-10-2-9-35-23)13-21(20)26-15-27-25/h1,3-8,11-15H,2,9-10H2,(H,26,27,28).
What are the key properties of N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine?
N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine has a molecular weight of 481.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-nitrophenyl)triazol-4-yl]phenyl]-8,9-dihydro-7H-[1,4]dioxepino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 155546406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).