[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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

C28H43FN2O5 — CID 59804753

IUPAC[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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)(CF)C(=O)[C@@H]3C
InChIInChI=1S/C28H43FN2O5/c1-16-6-9-28-10-7-20(35-5)22(28)27(16,4)21(12-26(3,15-29)23(32)17(28)2)36-25(34)30-24(33)19-14-31-11-8-18(19)13-31/h16-22H,6-15H2,1-5H3,(H,30,33,34)/t16-,17+,18+,19+,20?,21-,22?,26+,27+,28?/m1/s1
InChIKeyYYUHETMXPKNTAI-UUVLEBTASA-N
MW506.66 g/mol
LogP3.99
Rot. Bonds4

About [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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 59804753) has the molecular formula C28H43FN2O5 and a molecular weight of 506.66 g/mol. Its IUPAC name is [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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 CID59804753
Molecular FormulaC28H43FN2O5
Molecular Weight506.66 g/mol
Exact Mass506.32
IUPAC Name[(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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)(CF)C(=O)[C@@H]3C
InChIInChI=1S/C28H43FN2O5/c1-16-6-9-28-10-7-20(35-5)22(28)27(16,4)21(12-26(3,15-29)23(32)17(28)2)36-25(34)30-24(33)19-14-31-11-8-18(19)13-31/h16-22H,6-15H2,1-5H3,(H,30,33,34)/t16-,17+,18+,19+,20?,21-,22?,26+,27+,28?/m1/s1
InChIKeyYYUHETMXPKNTAI-UUVLEBTASA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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 59804753) is [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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)(CF)C(=O)[C@@H]3C.
What is the InChIKey of [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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 YYUHETMXPKNTAI-UUVLEBTASA-N. The full InChI is InChI=1S/C28H43FN2O5/c1-16-6-9-28-10-7-20(35-5)22(28)27(16,4)21(12-26(3,15-29)23(32)17(28)2)36-25(34)30-24(33)19-14-31-11-8-18(19)13-31/h16-22H,6-15H2,1-5H3,(H,30,33,34)/t16-,17+,18+,19+,20?,21-,22?,26+,27+,28?/m1/s1.
What are the key properties of [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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 506.66 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-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 59804753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).