5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C25H22ClFN8O2 — CID 123938556

IUPAC5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1CN(C)c2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3cccc(Cl)c3F)c2n1
InChIInChI=1S/C25H22ClFN8O2/c1-33-11-13(37-18-9-4-3-7-16(18)33)12-34(2)25-29-10-14-21-19(22(28)32-31-21)24(36)35(23(14)30-25)17-8-5-6-15(26)20(17)27/h3-10,13H,11-12H2,1-2H3,(H3,28,31,32)
InChIKeyOQGDWOFCJBNVAM-UHFFFAOYSA-N
MW520.96 g/mol
LogP3.37
Rot. Bonds4

About 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 123938556) has the molecular formula C25H22ClFN8O2 and a molecular weight of 520.96 g/mol. Its IUPAC name is 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID123938556
Molecular FormulaC25H22ClFN8O2
Molecular Weight520.96 g/mol
Exact Mass520.15
IUPAC Name5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1CN(C)c2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3cccc(Cl)c3F)c2n1
InChIInChI=1S/C25H22ClFN8O2/c1-33-11-13(37-18-9-4-3-7-16(18)33)12-34(2)25-29-10-14-21-19(22(28)32-31-21)24(36)35(23(14)30-25)17-8-5-6-15(26)20(17)27/h3-10,13H,11-12H2,1-2H3,(H3,28,31,32)
InChIKeyOQGDWOFCJBNVAM-UHFFFAOYSA-N
XLogP3.37
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.96
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 123938556) is 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(CC1CN(C)c2ccccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3cccc(Cl)c3F)c2n1.
What is the InChIKey of 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is OQGDWOFCJBNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O2/c1-33-11-13(37-18-9-4-3-7-16(18)33)12-34(2)25-29-10-14-21-19(22(28)32-31-21)24(36)35(23(14)30-25)17-8-5-6-15(26)20(17)27/h3-10,13H,11-12H2,1-2H3,(H3,28,31,32).
What are the key properties of 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 520.96 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(3-chloro-2-fluorophenyl)-11-[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]amino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 123938556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).