4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C30H30F2N4O4S — CID 122694829

IUPAC4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H30F2N4O4S/c1-17-24(18(2)40-35-17)21-14-22-26(33-15-21)25-28(23(41(4,37)38)16-34-29(25)39-3)36(22)27(19-8-6-5-7-9-19)20-10-12-30(31,32)13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3
InChIKeyKBSFYDYCCIOTQA-UHFFFAOYSA-N
MW580.66 g/mol
LogP6.68
Rot. Bonds6

About 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122694829) has the molecular formula C30H30F2N4O4S and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122694829
Molecular FormulaC30H30F2N4O4S
Molecular Weight580.66 g/mol
Exact Mass580.20
IUPAC Name4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H30F2N4O4S/c1-17-24(18(2)40-35-17)21-14-22-26(33-15-21)25-28(23(41(4,37)38)16-34-29(25)39-3)36(22)27(19-8-6-5-7-9-19)20-10-12-30(31,32)13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3
InChIKeyKBSFYDYCCIOTQA-UHFFFAOYSA-N
XLogP6.68
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122694829) is 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KBSFYDYCCIOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4S/c1-17-24(18(2)40-35-17)21-14-22-26(33-15-21)25-28(23(41(4,37)38)16-34-29(25)39-3)36(22)27(19-8-6-5-7-9-19)20-10-12-30(31,32)13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3.
What are the key properties of 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 580.66 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122694829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).