(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide

C23H22N4O4 — CID 154584695

IUPAC(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide
SMILESCc1noc(C)c1-c1cc(C(=O)N(C)C)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccc1
InChIInChI=1S/C23H22N4O4/c1-12-18(13(2)31-25-12)15-10-16(22(28)26(3)4)19-20-21(15)30-11-17(27(20)23(29)24-19)14-8-6-5-7-9-14/h5-10,17H,11H2,1-4H3,(H,24,29)/t17-/m1/s1
InChIKeyXSCPXWIFIZWLPD-QGZVFWFLSA-N
MW418.45 g/mol
LogP3.29
Rot. Bonds3

About (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide

(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide (PubChem CID 154584695) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide.

Molecular Properties

Compound Name(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide
PubChem CID154584695
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide
SMILESCc1noc(C)c1-c1cc(C(=O)N(C)C)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccc1
InChIInChI=1S/C23H22N4O4/c1-12-18(13(2)31-25-12)15-10-16(22(28)26(3)4)19-20-21(15)30-11-17(27(20)23(29)24-19)14-8-6-5-7-9-14/h5-10,17H,11H2,1-4H3,(H,24,29)/t17-/m1/s1
InChIKeyXSCPXWIFIZWLPD-QGZVFWFLSA-N
XLogP3.29
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide with MolForge

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Related Compounds

7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-5-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299121
5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 86299254
N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 90409243
7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carbonitrile
CID 86299255
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90409685
2-chloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
CID 90410174
7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-(5-fluoro-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90410046
3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-yl]pyridine-2-carboxamide
CID 86299180
1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol
CID 86299119
(4R)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 170343843
11-[2-(aminomethyl)-3-pyridinyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299181
7-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90408986

Frequently Asked Questions

What is the IUPAC name of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide?
The IUPAC name of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide (CID 154584695) is (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide.
What is the SMILES notation for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide?
The canonical SMILES for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide is Cc1noc(C)c1-c1cc(C(=O)N(C)C)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccc1.
What is the InChIKey of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide?
The InChIKey is XSCPXWIFIZWLPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-12-18(13(2)31-25-12)15-10-16(22(28)26(3)4)19-20-21(15)30-11-17(27(20)23(29)24-19)14-8-6-5-7-9-14/h5-10,17H,11H2,1-4H3,(H,24,29)/t17-/m1/s1.
What are the key properties of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide?
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide is sourced from PubChem (CID 154584695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).