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

C22H23N3O2 — CID 11210639

IUPAC(12S)-N-cyclopropyl-4,5-dimethyl-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)NC4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3
InChIInChI=1S/C22H23N3O2/c1-13-14(2)25-12-18(22(26)24-16-8-9-16)17-10-11-19(15-6-4-3-5-7-15)27-20(17)21(25)23-13/h3-7,12,16,19H,8-11H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeySFNDFWXAFJROAQ-IBGZPJMESA-N
MW361.45 g/mol
LogP3.91
Rot. Bonds3

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

(12S)-N-cyclopropyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 11210639) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (12S)-N-cyclopropyl-4,5-dimethyl-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-cyclopropyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID11210639
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(12S)-N-cyclopropyl-4,5-dimethyl-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)NC4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3
InChIInChI=1S/C22H23N3O2/c1-13-14(2)25-12-18(22(26)24-16-8-9-16)17-10-11-19(15-6-4-3-5-7-15)27-20(17)21(25)23-13/h3-7,12,16,19H,8-11H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeySFNDFWXAFJROAQ-IBGZPJMESA-N
XLogP3.91
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S)-N-cyclopropyl-4,5-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of (12S)-N-cyclopropyl-4,5-dimethyl-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-cyclopropyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 11210639) is (12S)-N-cyclopropyl-4,5-dimethyl-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-cyclopropyl-4,5-dimethyl-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-cyclopropyl-4,5-dimethyl-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)NC4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3.
What is the InChIKey of (12S)-N-cyclopropyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is SFNDFWXAFJROAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O2/c1-13-14(2)25-12-18(22(26)24-16-8-9-16)17-10-11-19(15-6-4-3-5-7-15)27-20(17)21(25)23-13/h3-7,12,16,19H,8-11H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (12S)-N-cyclopropyl-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
(12S)-N-cyclopropyl-4,5-dimethyl-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 361.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N-cyclopropyl-4,5-dimethyl-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 11210639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).