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

C25H24ClN7O — CID 123764858

IUPACN-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine
SMILESCN(CC1CN(C)c2cc(Cl)ccc2O1)c1ncc2c(n1)N(c1ccccc1)Cc1cn[nH]c1-2
InChIInChI=1S/C25H24ClN7O/c1-31-14-19(34-22-9-8-17(26)10-21(22)31)15-32(2)25-27-12-20-23-16(11-28-30-23)13-33(24(20)29-25)18-6-4-3-5-7-18/h3-12,19H,13-15H2,1-2H3,(H,28,30)
InChIKeyGCMZLORTJJVDEJ-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.51
Rot. Bonds4

About N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine

N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine (PubChem CID 123764858) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine.

Molecular Properties

Compound NameN-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine
PubChem CID123764858
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC NameN-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine
SMILESCN(CC1CN(C)c2cc(Cl)ccc2O1)c1ncc2c(n1)N(c1ccccc1)Cc1cn[nH]c1-2
InChIInChI=1S/C25H24ClN7O/c1-31-14-19(34-22-9-8-17(26)10-21(22)31)15-32(2)25-27-12-20-23-16(11-28-30-23)13-33(24(20)29-25)18-6-4-3-5-7-18/h3-12,19H,13-15H2,1-2H3,(H,28,30)
InChIKeyGCMZLORTJJVDEJ-UHFFFAOYSA-N
XLogP4.51
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine?
The IUPAC name of N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine (CID 123764858) is N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine.
What is the SMILES notation for N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine?
The canonical SMILES for N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine is CN(CC1CN(C)c2cc(Cl)ccc2O1)c1ncc2c(n1)N(c1ccccc1)Cc1cn[nH]c1-2.
What is the InChIKey of N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine?
The InChIKey is GCMZLORTJJVDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-31-14-19(34-22-9-8-17(26)10-21(22)31)15-32(2)25-27-12-20-23-16(11-28-30-23)13-33(24(20)29-25)18-6-4-3-5-7-18/h3-12,19H,13-15H2,1-2H3,(H,28,30).
What are the key properties of N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine?
N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine has a molecular weight of 473.97 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine is sourced from PubChem (CID 123764858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).