10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine

C24H27ClFN5O2 — CID 145177339

IUPAC10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine
SMILESCC.COc1cc(F)c(N)cc1N.Clc1nccc(-c2c3n(c4ccccc24)CCOC3)n1
InChIInChI=1S/C15H12ClN3O.C7H9FN2O.C2H6/c16-15-17-6-5-11(18-15)14-10-3-1-2-4-12(10)19-7-8-20-9-13(14)19;1-11-7-2-4(8)5(9)3-6(7)10;1-2/h1-6H,7-9H2;2-3H,9-10H2,1H3;1-2H3
InChIKeyOBWWSQKNNZGVIQ-UHFFFAOYSA-N
MW471.96 g/mol
LogP5.31
Rot. Bonds2

About 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine

10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine (PubChem CID 145177339) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine
PubChem CID145177339
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC Name10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine
SMILESCC.COc1cc(F)c(N)cc1N.Clc1nccc(-c2c3n(c4ccccc24)CCOC3)n1
InChIInChI=1S/C15H12ClN3O.C7H9FN2O.C2H6/c16-15-17-6-5-11(18-15)14-10-3-1-2-4-12(10)19-7-8-20-9-13(14)19;1-11-7-2-4(8)5(9)3-6(7)10;1-2/h1-6H,7-9H2;2-3H,9-10H2,1H3;1-2H3
InChIKeyOBWWSQKNNZGVIQ-UHFFFAOYSA-N
XLogP5.31
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine?
The IUPAC name of 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine (CID 145177339) is 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine.
What is the SMILES notation for 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine?
The canonical SMILES for 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine is CC.COc1cc(F)c(N)cc1N.Clc1nccc(-c2c3n(c4ccccc24)CCOC3)n1.
What is the InChIKey of 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine?
The InChIKey is OBWWSQKNNZGVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O.C7H9FN2O.C2H6/c16-15-17-6-5-11(18-15)14-10-3-1-2-4-12(10)19-7-8-20-9-13(14)19;1-11-7-2-4(8)5(9)3-6(7)10;1-2/h1-6H,7-9H2;2-3H,9-10H2,1H3;1-2H3.
What are the key properties of 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine?
10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine has a molecular weight of 471.96 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloropyrimidin-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole;ethane;4-fluoro-6-methoxybenzene-1,3-diamine is sourced from PubChem (CID 145177339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).