(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

C25H22N2O7 — CID 99980366

IUPAC(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESC[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@@H]12
InChIInChI=1S/C25H22N2O7/c1-12-15(28)10-14(16-3-2-8-31-16)27-22(12)25-7-6-18(34-25)20(21(25)24(27)30)23(29)26-13-4-5-17-19(9-13)33-11-32-17/h2-9,12,14,18,20-22H,10-11H2,1H3,(H,26,29)/t12-,14+,18+,20+,21-,22+,25-/m0/s1
InChIKeyLSRIMIMKYMVJJN-USUVPYNLSA-N
MW462.46 g/mol
LogP2.45
Rot. Bonds3

About (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (PubChem CID 99980366) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
PubChem CID99980366
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
SMILESC[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@@H]12
InChIInChI=1S/C25H22N2O7/c1-12-15(28)10-14(16-3-2-8-31-16)27-22(12)25-7-6-18(34-25)20(21(25)24(27)30)23(29)26-13-4-5-17-19(9-13)33-11-32-17/h2-9,12,14,18,20-22H,10-11H2,1H3,(H,26,29)/t12-,14+,18+,20+,21-,22+,25-/m0/s1
InChIKeyLSRIMIMKYMVJJN-USUVPYNLSA-N
XLogP2.45
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3R,6R,9R,10R,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 92504142
(1S,2S,3S,6S,9R,10S,11S)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98139594
(1S,2S,3R,6S,9R,10S,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 100886493
(1S,2R,3R,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98861408
(1S,9R,11R)-6-(furan-2-yl)-3-methyl-N-(4-methylphenyl)-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 110210941
(1S,2S,3S,6S,9R,10S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 98139603
(1S,9R,10S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-propan-2-ylphenyl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 176521272
(1S,11S)-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide
CID 154808750
(1S,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 154808361
(1S,2R,3R,6R,9R,10R,11S)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 99722129
ethyl 3-[[(1S,2R,3S,6S,9S,10R,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carbonyl]amino]benzoate
CID 125037182
ethyl 3-[[(1S,2R,3S,6R,9S,10S,11R)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carbonyl]amino]benzoate
CID 51444334

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The IUPAC name of (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide (CID 99980366) is (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide.
What is the SMILES notation for (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The canonical SMILES for (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@@H]12.
What is the InChIKey of (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
The InChIKey is LSRIMIMKYMVJJN-USUVPYNLSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-12-15(28)10-14(16-3-2-8-31-16)27-22(12)25-7-6-18(34-25)20(21(25)24(27)30)23(29)26-13-4-5-17-19(9-13)33-11-32-17/h2-9,12,14,18,20-22H,10-11H2,1H3,(H,26,29)/t12-,14+,18+,20+,21-,22+,25-/m0/s1.
What are the key properties of (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide?
(1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,9R,10S,11R)-N-(1,3-benzodioxol-5-yl)-6-(furan-2-yl)-3-methyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide is sourced from PubChem (CID 99980366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).