[(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

C29H43FN2O5 — CID 59804854

IUPAC[(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(/C=C/F)C(=O)[C@@H]3C
InChIInChI=1S/C29H43FN2O5/c1-17-6-9-29-10-7-21(36-5)23(29)28(17,4)22(14-27(3,11-12-30)24(33)18(29)2)37-26(35)31-25(34)20-16-32-13-8-19(20)15-32/h11-12,17-23H,6-10,13-16H2,1-5H3,(H,31,34,35)/b12-11+/t17-,18+,19+,20+,21?,22-,23?,27-,28+,29?/m1/s1
InChIKeyAQCOHRSLBZZWKR-SOBJRTSUSA-N
MW518.67 g/mol
LogP4.51
Rot. Bonds4

About [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

[(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 59804854) has the molecular formula C29H43FN2O5 and a molecular weight of 518.67 g/mol. Its IUPAC name is [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID59804854
Molecular FormulaC29H43FN2O5
Molecular Weight518.67 g/mol
Exact Mass518.32
IUPAC Name[(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(/C=C/F)C(=O)[C@@H]3C
InChIInChI=1S/C29H43FN2O5/c1-17-6-9-29-10-7-21(36-5)23(29)28(17,4)22(14-27(3,11-12-30)24(33)18(29)2)37-26(35)31-25(34)20-16-32-13-8-19(20)15-32/h11-12,17-23H,6-10,13-16H2,1-5H3,(H,31,34,35)/b12-11+/t17-,18+,19+,20+,21?,22-,23?,27-,28+,29?/m1/s1
InChIKeyAQCOHRSLBZZWKR-SOBJRTSUSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 59804854) is [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(/C=C/F)C(=O)[C@@H]3C.
What is the InChIKey of [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is AQCOHRSLBZZWKR-SOBJRTSUSA-N. The full InChI is InChI=1S/C29H43FN2O5/c1-17-6-9-29-10-7-21(36-5)23(29)28(17,4)22(14-27(3,11-12-30)24(33)18(29)2)37-26(35)31-25(34)20-16-32-13-8-19(20)15-32/h11-12,17-23H,6-10,13-16H2,1-5H3,(H,31,34,35)/b12-11+/t17-,18+,19+,20+,21?,22-,23?,27-,28+,29?/m1/s1.
What are the key properties of [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 518.67 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R,9R,14R)-4-[(E)-2-fluoroethenyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 59804854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).