11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one

C22H20F3N5O2 — CID 164917043

IUPAC11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESC[C@@H](Nc1nc2ccnn2c2cc(=O)n([C@H]3CCOC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2/c1-13(14-3-2-4-15(9-14)22(23,24)25)27-21-17-11-29(16-6-8-32-12-16)20(31)10-18(17)30-19(28-21)5-7-26-30/h2-5,7,9-11,13,16H,6,8,12H2,1H3,(H,27,28)/t13-,16+/m1/s1
InChIKeyDXLFMJBKOVGLRO-CJNGLKHVSA-N
MW443.43 g/mol
LogP4.20
Rot. Bonds4

About 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one

11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (PubChem CID 164917043) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one.

Molecular Properties

Compound Name11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
PubChem CID164917043
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one
SMILESC[C@@H](Nc1nc2ccnn2c2cc(=O)n([C@H]3CCOC3)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2/c1-13(14-3-2-4-15(9-14)22(23,24)25)27-21-17-11-29(16-6-8-32-12-16)20(31)10-18(17)30-19(28-21)5-7-26-30/h2-5,7,9-11,13,16H,6,8,12H2,1H3,(H,27,28)/t13-,16+/m1/s1
InChIKeyDXLFMJBKOVGLRO-CJNGLKHVSA-N
XLogP4.20
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The IUPAC name of 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one (CID 164917043) is 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one.
What is the SMILES notation for 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The canonical SMILES for 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one is C[C@@H](Nc1nc2ccnn2c2cc(=O)n([C@H]3CCOC3)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
The InChIKey is DXLFMJBKOVGLRO-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13(14-3-2-4-15(9-14)22(23,24)25)27-21-17-11-29(16-6-8-32-12-16)20(31)10-18(17)30-19(28-21)5-7-26-30/h2-5,7,9-11,13,16H,6,8,12H2,1H3,(H,27,28)/t13-,16+/m1/s1.
What are the key properties of 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one?
11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one has a molecular weight of 443.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S)-oxolan-3-yl]-8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9-pentaen-12-one is sourced from PubChem (CID 164917043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).