(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C23H25N3O3S — CID 171908245

IUPAC(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCc1ccsc1CNC(=O)[C@H]1[C@H]2C[C@H](CN(Cc3ccco3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H25N3O3S/c1-15-7-9-30-20(15)11-24-23(28)22-17-10-16(19-5-2-6-21(27)26(19)22)12-25(13-17)14-18-4-3-8-29-18/h2-9,16-17,22H,10-14H2,1H3,(H,24,28)/t16-,17+,22-/m1/s1
InChIKeyAOBMOJKSTWXRCV-HYFFOGBASA-N
MW423.54 g/mol
LogP3.29
Rot. Bonds5

About (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 171908245) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID171908245
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCc1ccsc1CNC(=O)[C@H]1[C@H]2C[C@H](CN(Cc3ccco3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H25N3O3S/c1-15-7-9-30-20(15)11-24-23(28)22-17-10-16(19-5-2-6-21(27)26(19)22)12-25(13-17)14-18-4-3-8-29-18/h2-9,16-17,22H,10-14H2,1H3,(H,24,28)/t16-,17+,22-/m1/s1
InChIKeyAOBMOJKSTWXRCV-HYFFOGBASA-N
XLogP3.29
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,8R,9S)-N-[(3-ethylimidazol-4-yl)methyl]-11-(furan-2-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909275
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171914394
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909843
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[3-(1H-imidazol-2-yl)propyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909531
(1R,8R,9S)-N-[2-(furan-2-yl)ethyl]-6-oxo-11-(pyrimidin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909020
(1S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992191
(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171908143
(3aS,4S,7aS)-N-(furan-2-ylmethyl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155875982
(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4,5-dimethylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171907743
(1S,8R,9R)-6-oxo-11-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992117
N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
CID 171387324
N-(furan-2-ylmethyl)-8-methyl-2-[(3-methylthiophen-2-yl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 133141374

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 171908245) is (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is Cc1ccsc1CNC(=O)[C@H]1[C@H]2C[C@H](CN(Cc3ccco3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is AOBMOJKSTWXRCV-HYFFOGBASA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-7-9-30-20(15)11-24-23(28)22-17-10-16(19-5-2-6-21(27)26(19)22)12-25(13-17)14-18-4-3-8-29-18/h2-9,16-17,22H,10-14H2,1H3,(H,24,28)/t16-,17+,22-/m1/s1.
What are the key properties of (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 171908245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).