(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C21H23N5O4 — CID 175642674

IUPAC(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1nc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N(C)Cc4ccoc4)c(=O)n2C3)no1
InChIInChI=1S/C21H23N5O4/c1-13-22-21(23-30-13)25-9-15-7-16(11-25)18-4-3-17(20(28)26(18)10-15)19(27)24(2)8-14-5-6-29-12-14/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyCFOJAQHBCXXMRM-JKSUJKDBSA-N
MW409.45 g/mol
LogP2.03
Rot. Bonds4

About (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175642674) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175642674
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1nc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N(C)Cc4ccoc4)c(=O)n2C3)no1
InChIInChI=1S/C21H23N5O4/c1-13-22-21(23-30-13)25-9-15-7-16(11-25)18-4-3-17(20(28)26(18)10-15)19(27)24(2)8-14-5-6-29-12-14/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyCFOJAQHBCXXMRM-JKSUJKDBSA-N
XLogP2.03
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide with MolForge

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Related Compounds

2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 175643582
(1R,9S)-N-methyl-6-oxo-11-pyrimidin-2-yl-N-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643682
(1R,9S)-N-methyl-11-[(5-methylfuran-2-yl)methyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172661531
(1R,9S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643551
(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645781
(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643002
3-ethyl-N-(furan-3-ylmethyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 74250183
2-chloro-N-(furan-3-ylmethyl)-N-methylfuran-3-carboxamide
CID 106686601
(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711
(1R,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670145
(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172657501

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175642674) is (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is Cc1nc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N(C)Cc4ccoc4)c(=O)n2C3)no1.
What is the InChIKey of (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is CFOJAQHBCXXMRM-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-22-21(23-30-13)25-9-15-7-16(11-25)18-4-3-17(20(28)26(18)10-15)19(27)24(2)8-14-5-6-29-12-14/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175642674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).