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

C25H24FN9O2 — CID 90408687

IUPAC5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1CN(C)c2cc(N)ccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3F)c2n1
InChIInChI=1S/C25H24FN9O2/c1-33-11-14(37-19-8-7-13(27)9-18(19)33)12-34(2)25-29-10-15-21-20(22(28)32-31-21)24(36)35(23(15)30-25)17-6-4-3-5-16(17)26/h3-10,14H,11-12,27H2,1-2H3,(H3,28,31,32)/t14-/m1/s1
InChIKeyMLQXSESXZJNCOG-CQSZACIVSA-N
MW501.53 g/mol
LogP2.29
Rot. Bonds4

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

5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408687) has the molecular formula C25H24FN9O2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408687
Molecular FormulaC25H24FN9O2
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1CN(C)c2cc(N)ccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3F)c2n1
InChIInChI=1S/C25H24FN9O2/c1-33-11-14(37-19-8-7-13(27)9-18(19)33)12-34(2)25-29-10-15-21-20(22(28)32-31-21)24(36)35(23(15)30-25)17-6-4-3-5-16(17)26/h3-10,14H,11-12,27H2,1-2H3,(H3,28,31,32)/t14-/m1/s1
InChIKeyMLQXSESXZJNCOG-CQSZACIVSA-N
XLogP2.29
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408687) is 5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(C[C@H]1CN(C)c2cc(N)ccc2O1)c1ncc2c3[nH]nc(N)c3c(=O)n(-c3ccccc3F)c2n1.
What is the InChIKey of 5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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 MLQXSESXZJNCOG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24FN9O2/c1-33-11-14(37-19-8-7-13(27)9-18(19)33)12-34(2)25-29-10-15-21-20(22(28)32-31-21)24(36)35(23(15)30-25)17-6-4-3-5-16(17)26/h3-10,14H,11-12,27H2,1-2H3,(H3,28,31,32)/t14-/m1/s1.
What are the key properties of 5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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 501.53 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-[[(2R)-6-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-(2-fluorophenyl)-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 90408687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).