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

C25H23N7O2 — CID 90408544

IUPAC11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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)c2ccccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H23N7O2/c1-30-14-17(34-21-11-7-6-10-20(21)30)15-31(2)25-26-12-18-22-19(13-27-29-22)24(33)32(23(18)28-25)16-8-4-3-5-9-16/h3-13,17H,14-15H2,1-2H3,(H,27,29)/t17-/m1/s1
InChIKeyOFBLXHMYCLWEED-QGZVFWFLSA-N
MW453.51 g/mol
LogP2.99
Rot. Bonds4

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

11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408544) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 Name11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408544
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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)c2ccccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H23N7O2/c1-30-14-17(34-21-11-7-6-10-20(21)30)15-31(2)25-26-12-18-22-19(13-27-29-22)24(33)32(23(18)28-25)16-8-4-3-5-9-16/h3-13,17H,14-15H2,1-2H3,(H,27,29)/t17-/m1/s1
InChIKeyOFBLXHMYCLWEED-QGZVFWFLSA-N
XLogP2.99
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408544) is 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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)c2ccccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 OFBLXHMYCLWEED-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-30-14-17(34-21-11-7-6-10-20(21)30)15-31(2)25-26-12-18-22-19(13-27-29-22)24(33)32(23(18)28-25)16-8-4-3-5-9-16/h3-13,17H,14-15H2,1-2H3,(H,27,29)/t17-/m1/s1.
What are the key properties of 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 453.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-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 90408544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).