12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

C24H20ClN3O3 — CID 163362966

IUPAC12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCC1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1=O
InChIInChI=1S/C24H20ClN3O3/c1-24(2)22(30)17-12-27-23-19(20(17)28-24)16(11-26-23)21(29)15-9-8-14(10-18(15)25)31-13-6-4-3-5-7-13/h3-12,21,28-29H,1-2H3,(H,26,27)
InChIKeyMDBZWUUAZGUISF-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.48
Rot. Bonds4

About 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (PubChem CID 163362966) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.

Molecular Properties

Compound Name12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
PubChem CID163362966
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCC1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1=O
InChIInChI=1S/C24H20ClN3O3/c1-24(2)22(30)17-12-27-23-19(20(17)28-24)16(11-26-23)21(29)15-9-8-14(10-18(15)25)31-13-6-4-3-5-7-13/h3-12,21,28-29H,1-2H3,(H,26,27)
InChIKeyMDBZWUUAZGUISF-UHFFFAOYSA-N
XLogP5.48
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The IUPAC name of 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (CID 163362966) is 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.
What is the SMILES notation for 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The canonical SMILES for 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is CC1(C)Nc2c(cnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1=O.
What is the InChIKey of 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The InChIKey is MDBZWUUAZGUISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-24(2)22(30)17-12-27-23-19(20(17)28-24)16(11-26-23)21(29)15-9-8-14(10-18(15)25)31-13-6-4-3-5-7-13/h3-12,21,28-29H,1-2H3,(H,26,27).
What are the key properties of 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one has a molecular weight of 433.90 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is sourced from PubChem (CID 163362966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).