[3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone

C29H24F3N3O3S — CID 166102234

IUPAC[3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCOCCn1c(C)nc2c3c(c(OC)cc21)-c1cccn2c(C(=O)c4cc(F)c(F)c(F)c4)cc(c12)CCS3
InChIInChI=1S/C29H24F3N3O3S/c1-15-33-26-21(34(15)8-9-37-2)14-23(38-3)24-18-5-4-7-35-22(13-16(27(18)35)6-10-39-29(24)26)28(36)17-11-19(30)25(32)20(31)12-17/h4-5,7,11-14H,6,8-10H2,1-3H3
InChIKeyOCMMXVLIJKLDOG-UHFFFAOYSA-N
MW551.59 g/mol
LogP6.22
Rot. Bonds6

About [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone

[3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 166102234) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID166102234
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC Name[3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCOCCn1c(C)nc2c3c(c(OC)cc21)-c1cccn2c(C(=O)c4cc(F)c(F)c(F)c4)cc(c12)CCS3
InChIInChI=1S/C29H24F3N3O3S/c1-15-33-26-21(34(15)8-9-37-2)14-23(38-3)24-18-5-4-7-35-22(13-16(27(18)35)6-10-39-29(24)26)28(36)17-11-19(30)25(32)20(31)12-17/h4-5,7,11-14H,6,8-10H2,1-3H3
InChIKeyOCMMXVLIJKLDOG-UHFFFAOYSA-N
XLogP6.22
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone (CID 166102234) is [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone is COCCn1c(C)nc2c3c(c(OC)cc21)-c1cccn2c(C(=O)c4cc(F)c(F)c(F)c4)cc(c12)CCS3.
What is the InChIKey of [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is OCMMXVLIJKLDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c1-15-33-26-21(34(15)8-9-37-2)14-23(38-3)24-18-5-4-7-35-22(13-16(27(18)35)6-10-39-29(24)26)28(36)17-11-19(30)25(32)20(31)12-17/h4-5,7,11-14H,6,8-10H2,1-3H3.
What are the key properties of [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone?
[3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 551.59 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-6-(2-methoxyethyl)-7-methyl-11-thia-6,8,17-triazapentacyclo[12.6.1.02,10.05,9.017,21]henicosa-1(20),2,4,7,9,14(21),15,18-octaen-16-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 166102234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).