(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C20H17ClFN3O2 — CID 170615467

IUPAC(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccccc1Cl
InChIInChI=1S/C20H17ClFN3O2/c21-14-4-2-1-3-12(14)17-18(10-5-6-27-9-10)23-15-8-11(22)7-13-16(15)19(17)24-25-20(13)26/h1-4,7-8,10,17-18,23H,5-6,9H2,(H,25,26)/t10-,17-,18-/m0/s1
InChIKeyVOYPNRVRDSVYTB-OXNYHJJDSA-N
MW385.83 g/mol
LogP3.68
Rot. Bonds2

About (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 170615467) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID170615467
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccccc1Cl
InChIInChI=1S/C20H17ClFN3O2/c21-14-4-2-1-3-12(14)17-18(10-5-6-27-9-10)23-15-8-11(22)7-13-16(15)19(17)24-25-20(13)26/h1-4,7-8,10,17-18,23H,5-6,9H2,(H,25,26)/t10-,17-,18-/m0/s1
InChIKeyVOYPNRVRDSVYTB-OXNYHJJDSA-N
XLogP3.68
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 170615467) is (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is O=c1[nH]nc2c3c(cc(F)cc13)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccccc1Cl.
What is the InChIKey of (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is VOYPNRVRDSVYTB-OXNYHJJDSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-14-4-2-1-3-12(14)17-18(10-5-6-27-9-10)23-15-8-11(22)7-13-16(15)19(17)24-25-20(13)26/h1-4,7-8,10,17-18,23H,5-6,9H2,(H,25,26)/t10-,17-,18-/m0/s1.
What are the key properties of (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 385.83 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-12-(2-chlorophenyl)-7-fluoro-11-[(3R)-oxolan-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 170615467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).