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

C21H23N3O2 — CID 11450928

IUPAC(12S)-N,N,4,5-tetramethyl-12-phenyl-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](c1ccccc1)O3
InChIInChI=1S/C21H23N3O2/c1-13-14(2)24-12-17(21(25)23(3)4)16-10-11-18(15-8-6-5-7-9-15)26-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m0/s1
InChIKeyVICXCCIJNUZKDG-SFHVURJKSA-N
MW349.43 g/mol
LogP3.72
Rot. Bonds2

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

(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 11450928) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID11450928
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(12S)-N,N,4,5-tetramethyl-12-phenyl-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](c1ccccc1)O3
InChIInChI=1S/C21H23N3O2/c1-13-14(2)24-12-17(21(25)23(3)4)16-10-11-18(15-8-6-5-7-9-15)26-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m0/s1
InChIKeyVICXCCIJNUZKDG-SFHVURJKSA-N
XLogP3.72
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (12S)-N,N,4,5-tetramethyl-12-phenyl-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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Related Compounds

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
CID 90286489
1-[4-[6-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 134179274
2-[1-[[6-(Cyclopropylmethoxy)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxocinnolin-3-yl]propanoic acid
CID 151463815
PF-03716556
CID 25134521
2-(8-methoxy-2-phenylimidazo[1,2-a]pyridin-3-yl)-N,N-dipropylacetamide
CID 10546805
2-(6-Methoxy-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-N,N-dipropyl-acetamide
CID 10690208
Ethyl 2,3-dimethyl-9-phenyl-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxylate
CID 9946403
(9S)-N-Cyclopropyl-8,9-dihydro-2,3-dimethyl-9-phenyl-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 11210639
(12S)-N,N,4,5-tetramethyl-12-(2-methylphenyl)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 11245432
(12S)-12-(4-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 11485439
7H-8,9-dihydropyrano[2,3c]imidazo[1,2-a]pyridine
CID 13338270
(9S)-8,9-Dihydro-N,2,3-trimethyl-9-phenyl-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 23729705

Frequently Asked Questions

What is the IUPAC name of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 11450928) is (12S)-N,N,4,5-tetramethyl-12-phenyl-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)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for (12S)-N,N,4,5-tetramethyl-12-phenyl-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](c1ccccc1)O3.
What is the InChIKey of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is VICXCCIJNUZKDG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-14(2)24-12-17(21(25)23(3)4)16-10-11-18(15-8-6-5-7-9-15)26-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 11450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).