9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen

C26H32BrN3O4S — CID 156739220

IUPAC9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen
SMILESCC.COc1ccc(Cn2cnc3c(sc4nc5c(c(CBr)c43)COC(C)(C)C5)c2=O)c(OC)c1.[H][H]
InChIInChI=1S/C24H24BrN3O4S.C2H6.H2/c1-24(2)8-17-16(11-32-24)15(9-25)19-20-21(33-22(19)27-17)23(29)28(12-26-20)10-13-5-6-14(30-3)7-18(13)31-4;1-2;/h5-7,12H,8-11H2,1-4H3;1-2H3;1H
InChIKeyWIXSFKNJIPVRFB-UHFFFAOYSA-N
MW562.53 g/mol
LogP6.09
Rot. Bonds5

About 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen

9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen (PubChem CID 156739220) has the molecular formula C26H32BrN3O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen
PubChem CID156739220
Molecular FormulaC26H32BrN3O4S
Molecular Weight562.53 g/mol
Exact Mass561.13
IUPAC Name9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen
SMILESCC.COc1ccc(Cn2cnc3c(sc4nc5c(c(CBr)c43)COC(C)(C)C5)c2=O)c(OC)c1.[H][H]
InChIInChI=1S/C24H24BrN3O4S.C2H6.H2/c1-24(2)8-17-16(11-32-24)15(9-25)19-20-21(33-22(19)27-17)23(29)28(12-26-20)10-13-5-6-14(30-3)7-18(13)31-4;1-2;/h5-7,12H,8-11H2,1-4H3;1-2H3;1H
InChIKeyWIXSFKNJIPVRFB-UHFFFAOYSA-N
XLogP6.09
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[9-(furan-2-yl)-5,5-dimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]acetamide
CID 168665553
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
(5R)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39335500
14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 143487650
3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 141351917
(5S)-14-benzyl-5-ethyl-5-methyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 39341115
7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-1,8-naphthyridin-4-one
CID 171795802
1-[3-[(2,4-dimethoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 66149526
5-bromo-6-chloro-3-[(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-one
CID 102878320
5-[(2-fluorophenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 40683073
5-ethyl-5-methyl-14-prop-2-enyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655959
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574

Frequently Asked Questions

What is the IUPAC name of 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen?
The IUPAC name of 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen (CID 156739220) is 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen.
What is the SMILES notation for 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen?
The canonical SMILES for 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen is CC.COc1ccc(Cn2cnc3c(sc4nc5c(c(CBr)c43)COC(C)(C)C5)c2=O)c(OC)c1.[H][H].
What is the InChIKey of 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen?
The InChIKey is WIXSFKNJIPVRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S.C2H6.H2/c1-24(2)8-17-16(11-32-24)15(9-25)19-20-21(33-22(19)27-17)23(29)28(12-26-20)10-13-5-6-14(30-3)7-18(13)31-4;1-2;/h5-7,12H,8-11H2,1-4H3;1-2H3;1H.
What are the key properties of 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen?
9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen has a molecular weight of 562.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(bromomethyl)-14-[(2,4-dimethoxyphenyl)methyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one;ethane;molecular hydrogen is sourced from PubChem (CID 156739220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).