ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate

C31H30F2N4O3 — CID 130320010

IUPACethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C31H30F2N4O3/c1-4-39-30(38)24-15-25-23(17-34-24)28-26(14-22(16-35-28)27-18(2)36-40-19(27)3)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21/h5-9,14-17,21,29H,4,10-13H2,1-3H3
InChIKeyBGAIGWMWFHJRIS-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.45
Rot. Bonds6

About ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate

ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate (PubChem CID 130320010) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
PubChem CID130320010
Molecular FormulaC31H30F2N4O3
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Nameethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C31H30F2N4O3/c1-4-39-30(38)24-15-25-23(17-34-24)28-26(14-22(16-35-28)27-18(2)36-40-19(27)3)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21/h5-9,14-17,21,29H,4,10-13H2,1-3H3
InChIKeyBGAIGWMWFHJRIS-UHFFFAOYSA-N
XLogP7.45
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate 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

Plx-51107
CID 90448953
US10112941, Example 1
CID 118196517
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-iodo-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90426571
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059540
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-isoxazol-5-amine
CID 118059550
3-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol
CID 118059691
4-[2-[4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
CID 118059786
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059878

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The IUPAC name of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate (CID 130320010) is ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate.
What is the SMILES notation for ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The canonical SMILES for ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate is CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The InChIKey is BGAIGWMWFHJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-4-39-30(38)24-15-25-23(17-34-24)28-26(14-22(16-35-28)27-18(2)36-40-19(27)3)37(25)29(20-8-6-5-7-9-20)21-10-12-31(32,33)13-11-21/h5-9,14-17,21,29H,4,10-13H2,1-3H3.
What are the key properties of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate is sourced from PubChem (CID 130320010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).