[(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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

C27H41FN2O5 — CID 59804741

IUPAC[(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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)(CF)[C@@H](O)[C@@H]3C
InChIInChI=1S/C27H41FN2O5/c1-15-5-8-27-9-6-19(31)21(27)26(15,4)20(11-25(3,14-28)22(32)16(27)2)35-24(34)29-23(33)18-13-30-10-7-17(18)12-30/h15-18,20-22,32H,5-14H2,1-4H3,(H,29,33,34)/t15-,16+,17+,18+,20-,21?,22+,25+,26+,27?/m1/s1
InChIKeyFUNDNIHBYKDJNC-BWAIHYIGSA-N
MW492.63 g/mol
LogP3.34
Rot. Bonds3

About [(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-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 59804741) has the molecular formula C27H41FN2O5 and a molecular weight of 492.63 g/mol. Its IUPAC name is [(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-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 CID59804741
Molecular FormulaC27H41FN2O5
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name[(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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)(CF)[C@@H](O)[C@@H]3C
InChIInChI=1S/C27H41FN2O5/c1-15-5-8-27-9-6-19(31)21(27)26(15,4)20(11-25(3,14-28)22(32)16(27)2)35-24(34)29-23(33)18-13-30-10-7-17(18)12-30/h15-18,20-22,32H,5-14H2,1-4H3,(H,29,33,34)/t15-,16+,17+,18+,20-,21?,22+,25+,26+,27?/m1/s1
InChIKeyFUNDNIHBYKDJNC-BWAIHYIGSA-N
XLogP3.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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 59804741) is [(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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)(CF)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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 FUNDNIHBYKDJNC-BWAIHYIGSA-N. The full InChI is InChI=1S/C27H41FN2O5/c1-15-5-8-27-9-6-19(31)21(27)26(15,4)20(11-25(3,14-28)22(32)16(27)2)35-24(34)29-23(33)18-13-30-10-7-17(18)12-30/h15-18,20-22,32H,5-14H2,1-4H3,(H,29,33,34)/t15-,16+,17+,18+,20-,21?,22+,25+,26+,27?/m1/s1.
What are the key properties of [(2R,3S,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-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 492.63 g/mol, XLogP of 3.34, 3 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-(fluoromethyl)-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 59804741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).