(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

C21H22FN3O2 — CID 23730527

IUPAC(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1F)O3
InChIInChI=1S/C21H22FN3O2/c1-12-13(2)25-11-16(21(26)24(3)4)14-9-10-18(27-19(14)20(25)23-12)15-7-5-6-8-17(15)22/h5-8,11,18H,9-10H2,1-4H3/t18-/m0/s1
InChIKeyFSIPURHGFCITFZ-SFHVURJKSA-N
MW367.42 g/mol
LogP3.86
Rot. Bonds2

About (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 23730527) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID23730527
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1F)O3
InChIInChI=1S/C21H22FN3O2/c1-12-13(2)25-11-16(21(26)24(3)4)14-9-10-18(27-19(14)20(25)23-12)15-7-5-6-8-17(15)22/h5-8,11,18H,9-10H2,1-4H3/t18-/m0/s1
InChIKeyFSIPURHGFCITFZ-SFHVURJKSA-N
XLogP3.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 23730527) is (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.
What is the SMILES notation for (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1F)O3.
What is the InChIKey of (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is FSIPURHGFCITFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-12-13(2)25-11-16(21(26)24(3)4)14-9-10-18(27-19(14)20(25)23-12)15-7-5-6-8-17(15)22/h5-8,11,18H,9-10H2,1-4H3/t18-/m0/s1.
What are the key properties of (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
(12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(2-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 23730527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).