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

C29H45FN2O5 — CID 59804743

IUPAC[(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(CCCF)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H45FN2O5/c1-17-6-10-29-11-7-21(33)23(29)28(17,4)22(14-27(3,9-5-12-30)24(34)18(29)2)37-26(36)31-25(35)20-16-32-13-8-19(20)15-32/h17-20,22-24,34H,5-16H2,1-4H3,(H,31,35,36)/t17-,18+,19+,20+,22-,23?,24+,27-,28+,29?/m1/s1
InChIKeyCQSVSWSVFQWSIJ-BGMLCWMDSA-N
MW520.69 g/mol
LogP4.12
Rot. Bonds5

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

[(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 59804743) has the molecular formula C29H45FN2O5 and a molecular weight of 520.69 g/mol. Its IUPAC name is [(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID59804743
Molecular FormulaC29H45FN2O5
Molecular Weight520.69 g/mol
Exact Mass520.33
IUPAC Name[(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(CCCF)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H45FN2O5/c1-17-6-10-29-11-7-21(33)23(29)28(17,4)22(14-27(3,9-5-12-30)24(34)18(29)2)37-26(36)31-25(35)20-16-32-13-8-19(20)15-32/h17-20,22-24,34H,5-16H2,1-4H3,(H,31,35,36)/t17-,18+,19+,20+,22-,23?,24+,27-,28+,29?/m1/s1
InChIKeyCQSVSWSVFQWSIJ-BGMLCWMDSA-N
XLogP4.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 59804743) is [(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(CCCF)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is CQSVSWSVFQWSIJ-BGMLCWMDSA-N. The full InChI is InChI=1S/C29H45FN2O5/c1-17-6-10-29-11-7-21(33)23(29)28(17,4)22(14-27(3,9-5-12-30)24(34)18(29)2)37-26(36)31-25(35)20-16-32-13-8-19(20)15-32/h17-20,22-24,34H,5-16H2,1-4H3,(H,31,35,36)/t17-,18+,19+,20+,22-,23?,24+,27-,28+,29?/m1/s1.
What are the key properties of [(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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 520.69 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R,7R,14R)-4-(3-fluoropropyl)-3-hydroxy-2,4,7,14-tetramethyl-9-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 59804743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).