2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol

C31H32F2N4O2 — CID 130320013

IUPAC2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H32F2N4O2/c1-18-26(19(2)39-36-18)22-16-24-27(34-17-22)23-10-11-25(30(3,4)38)35-29(23)37(24)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,28,38H,12-15H2,1-4H3
InChIKeyQDZNKMBKWYWMKJ-UHFFFAOYSA-N
MW530.62 g/mol
LogP7.50
Rot. Bonds5

About 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol

2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol (PubChem CID 130320013) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol
PubChem CID130320013
Molecular FormulaC31H32F2N4O2
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC Name2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H32F2N4O2/c1-18-26(19(2)39-36-18)22-16-24-27(34-17-22)23-10-11-25(30(3,4)38)35-29(23)37(24)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,28,38H,12-15H2,1-4H3
InChIKeyQDZNKMBKWYWMKJ-UHFFFAOYSA-N
XLogP7.50
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol?
The IUPAC name of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol (CID 130320013) is 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol?
The canonical SMILES for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol?
The InChIKey is QDZNKMBKWYWMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-18-26(19(2)39-36-18)22-16-24-27(34-17-22)23-10-11-25(30(3,4)38)35-29(23)37(24)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,28,38H,12-15H2,1-4H3.
What are the key properties of 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol?
2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol has a molecular weight of 530.62 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 130320013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).