2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C29H30FN5O3 — CID 138403674

IUPAC2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H30FN5O3/c1-16-25(17(2)38-34-16)19-12-23-26(33-14-19)20-15-32-24(29(3,4)36)13-22(20)35(23)28(18-7-10-37-11-8-18)27-21(30)6-5-9-31-27/h5-6,9,12-15,18,28,36H,7-8,10-11H2,1-4H3/t28-/m1/s1
InChIKeyZNRLYHMQZIHZKA-MUUNZHRXSA-N
MW515.59 g/mol
LogP5.63
Rot. Bonds5

About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (PubChem CID 138403674) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
PubChem CID138403674
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H30FN5O3/c1-16-25(17(2)38-34-16)19-12-23-26(33-14-19)20-15-32-24(29(3,4)36)13-22(20)35(23)28(18-7-10-37-11-8-18)27-21(30)6-5-9-31-27/h5-6,9,12-15,18,28,36H,7-8,10-11H2,1-4H3/t28-/m1/s1
InChIKeyZNRLYHMQZIHZKA-MUUNZHRXSA-N
XLogP5.63
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (CID 138403674) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The InChIKey is ZNRLYHMQZIHZKA-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-16-25(17(2)38-34-16)19-12-23-26(33-14-19)20-15-32-24(29(3,4)36)13-22(20)35(23)28(18-7-10-37-11-8-18)27-21(30)6-5-9-31-27/h5-6,9,12-15,18,28,36H,7-8,10-11H2,1-4H3/t28-/m1/s1.
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol has a molecular weight of 515.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 138403674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).