5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene

C52H60ClN3O4 — CID 159125734

IUPAC5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
SMILESCC(C)c1ccc2c3c(cccc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c1CCCN3CCO2.Cc1ccc2c(c1Cl)NCCO2
InChIInChI=1S/C15H16O.C14H15NO.C14H19NO.C9H10ClNO/c1-10(2)12-6-7-14-15-11(8-9-16-14)4-3-5-13(12)15;1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-10(2)11-5-6-13-14-12(11)4-3-7-15(14)8-9-16-13;1-6-2-3-7-9(8(6)10)11-4-5-12-7/h3-7,10H,8-9H2,1-2H3;3-5,7,9H,6,8H2,1-2H3;5-6,10H,3-4,7-9H2,1-2H3;2-3,11H,4-5H2,1H3
InChIKeyKGGCQDOICGXMTF-UHFFFAOYSA-N
MW826.52 g/mol
LogP12.60
Rot. Bonds3

About 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene

5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene (PubChem CID 159125734) has the molecular formula C52H60ClN3O4 and a molecular weight of 826.52 g/mol. Its IUPAC name is 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene.

Molecular Properties

Compound Name5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
PubChem CID159125734
Molecular FormulaC52H60ClN3O4
Molecular Weight826.52 g/mol
Exact Mass825.43
IUPAC Name5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
SMILESCC(C)c1ccc2c3c(cccc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c1CCCN3CCO2.Cc1ccc2c(c1Cl)NCCO2
InChIInChI=1S/C15H16O.C14H15NO.C14H19NO.C9H10ClNO/c1-10(2)12-6-7-14-15-11(8-9-16-14)4-3-5-13(12)15;1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-10(2)11-5-6-13-14-12(11)4-3-7-15(14)8-9-16-13;1-6-2-3-7-9(8(6)10)11-4-5-12-7/h3-7,10H,8-9H2,1-2H3;3-5,7,9H,6,8H2,1-2H3;5-6,10H,3-4,7-9H2,1-2H3;2-3,11H,4-5H2,1H3
InChIKeyKGGCQDOICGXMTF-UHFFFAOYSA-N
XLogP12.60
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.52
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
The IUPAC name of 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene (CID 159125734) is 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene.
What is the SMILES notation for 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
The canonical SMILES for 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene is CC(C)c1ccc2c3c(cccc13)CCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2c3c1CCCN3CCO2.Cc1ccc2c(c1Cl)NCCO2.
What is the InChIKey of 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
The InChIKey is KGGCQDOICGXMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C14H15NO.C14H19NO.C9H10ClNO/c1-10(2)12-6-7-14-15-11(8-9-16-14)4-3-5-13(12)15;1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-10(2)11-5-6-13-14-12(11)4-3-7-15(14)8-9-16-13;1-6-2-3-7-9(8(6)10)11-4-5-12-7/h3-7,10H,8-9H2,1-2H3;3-5,7,9H,6,8H2,1-2H3;5-6,10H,3-4,7-9H2,1-2H3;2-3,11H,4-5H2,1H3.
What are the key properties of 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene has a molecular weight of 826.52 g/mol, XLogP of 12.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene;8-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;10-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene is sourced from PubChem (CID 159125734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).