2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one

C27H27FN2O4 — CID 89302677

IUPAC2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one
SMILESC=CCN1CC2[C@@H]1[C@]1(O)CC[C@@H](N3Cc4ccc(F)cc4C3=O)[C@@H]3Oc4c(O)ccc(C)c4[C@@]231
InChIInChI=1S/C27H27FN2O4/c1-3-10-29-13-18-23(29)26(33)9-8-19(30-12-15-5-6-16(28)11-17(15)25(30)32)24-27(18,26)21-14(2)4-7-20(31)22(21)34-24/h3-7,11,18-19,23-24,31,33H,1,8-10,12-13H2,2H3/t18?,19-,23-,24+,26-,27+/m1/s1
InChIKeyCMAJVEVLKFIIFS-XOWNKLLZSA-N
MW462.52 g/mol
LogP2.89
Rot. Bonds3

About 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one

2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one (PubChem CID 89302677) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one
PubChem CID89302677
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one
SMILESC=CCN1CC2[C@@H]1[C@]1(O)CC[C@@H](N3Cc4ccc(F)cc4C3=O)[C@@H]3Oc4c(O)ccc(C)c4[C@@]231
InChIInChI=1S/C27H27FN2O4/c1-3-10-29-13-18-23(29)26(33)9-8-19(30-12-15-5-6-16(28)11-17(15)25(30)32)24-27(18,26)21-14(2)4-7-20(31)22(21)34-24/h3-7,11,18-19,23-24,31,33H,1,8-10,12-13H2,2H3/t18?,19-,23-,24+,26-,27+/m1/s1
InChIKeyCMAJVEVLKFIIFS-XOWNKLLZSA-N
XLogP2.89
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one (CID 89302677) is 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one is C=CCN1CC2[C@@H]1[C@]1(O)CC[C@@H](N3Cc4ccc(F)cc4C3=O)[C@@H]3Oc4c(O)ccc(C)c4[C@@]231.
What is the InChIKey of 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one?
The InChIKey is CMAJVEVLKFIIFS-XOWNKLLZSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-3-10-29-13-18-23(29)26(33)9-8-19(30-12-15-5-6-16(28)11-17(15)25(30)32)24-27(18,26)21-14(2)4-7-20(31)22(21)34-24/h3-7,11,18-19,23-24,31,33H,1,8-10,12-13H2,2H3/t18?,19-,23-,24+,26-,27+/m1/s1.
What are the key properties of 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one?
2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one has a molecular weight of 462.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S,9R,10R)-6,13-dihydroxy-16-methyl-4-prop-2-enyl-11-oxa-4-azapentacyclo[8.7.0.01,6.02,5.012,17]heptadeca-12,14,16-trien-9-yl]-6-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 89302677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).