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

C25H22ClN7O2 — CID 90408515

IUPAC11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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)c2cc(Cl)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H22ClN7O2/c1-31-13-17(35-21-9-8-15(26)10-20(21)31)14-32(2)25-27-11-18-22-19(12-28-30-22)24(34)33(23(18)29-25)16-6-4-3-5-7-16/h3-12,17H,13-14H2,1-2H3,(H,28,30)/t17-/m1/s1
InChIKeyUEUUMHQWZPQZNU-QGZVFWFLSA-N
MW487.95 g/mol
LogP3.64
Rot. Bonds4

About 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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 90408515) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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 CID90408515
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC Name11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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)c2cc(Cl)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H22ClN7O2/c1-31-13-17(35-21-9-8-15(26)10-20(21)31)14-32(2)25-27-11-18-22-19(12-28-30-22)24(34)33(23(18)29-25)16-6-4-3-5-7-16/h3-12,17H,13-14H2,1-2H3,(H,28,30)/t17-/m1/s1
InChIKeyUEUUMHQWZPQZNU-QGZVFWFLSA-N
XLogP3.64
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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 90408515) is 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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)c2cc(Cl)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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 UEUUMHQWZPQZNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c1-31-13-17(35-21-9-8-15(26)10-20(21)31)14-32(2)25-27-11-18-22-19(12-28-30-22)24(34)33(23(18)29-25)16-6-4-3-5-7-16/h3-12,17H,13-14H2,1-2H3,(H,28,30)/t17-/m1/s1.
What are the key properties of 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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 487.95 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-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 90408515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).