1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine

C26H28FN7O4 — CID 122666848

IUPAC1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine
SMILESCNCCN(C)c1cc(OC)c(Nc2ncc(F)c(-c3c4n(c5ccccc35)CCOC4)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28FN7O4/c1-28-8-9-32(2)20-13-23(37-3)18(12-21(20)34(35)36)30-26-29-14-17(27)25(31-26)24-16-6-4-5-7-19(16)33-10-11-38-15-22(24)33/h4-7,12-14,28H,8-11,15H2,1-3H3,(H,29,30,31)
InChIKeyMWURUIYNDAJYLH-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.08
Rot. Bonds9

About 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine

1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine (PubChem CID 122666848) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine
PubChem CID122666848
Molecular FormulaC26H28FN7O4
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine
SMILESCNCCN(C)c1cc(OC)c(Nc2ncc(F)c(-c3c4n(c5ccccc35)CCOC4)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28FN7O4/c1-28-8-9-32(2)20-13-23(37-3)18(12-21(20)34(35)36)30-26-29-14-17(27)25(31-26)24-16-6-4-5-7-19(16)33-10-11-38-15-22(24)33/h4-7,12-14,28H,8-11,15H2,1-3H3,(H,29,30,31)
InChIKeyMWURUIYNDAJYLH-UHFFFAOYSA-N
XLogP4.08
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
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'}

Analyze 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine (CID 122666848) is 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine is CNCCN(C)c1cc(OC)c(Nc2ncc(F)c(-c3c4n(c5ccccc35)CCOC4)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?
The InChIKey is MWURUIYNDAJYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-28-8-9-32(2)20-13-23(37-3)18(12-21(20)34(35)36)30-26-29-14-17(27)25(31-26)24-16-6-4-5-7-19(16)33-10-11-38-15-22(24)33/h4-7,12-14,28H,8-11,15H2,1-3H3,(H,29,30,31).
What are the key properties of 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?
1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine has a molecular weight of 521.55 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]-2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 122666848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).