[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate

C28H45FN2O5 — CID 25197067

IUPAC[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)C1CCN(C)CC1)C[C@@](C)(CF)C(=O)[C@@H]3C
InChIInChI=1S/C28H45FN2O5/c1-17-7-11-28-12-8-20(35-6)22(28)27(17,4)21(15-26(3,16-29)23(32)18(28)2)36-25(34)30-24(33)19-9-13-31(5)14-10-19/h17-22H,7-16H2,1-6H3,(H,30,33,34)/t17-,18+,20?,21-,22?,26+,27+,28?/m1/s1
InChIKeyMBBZQGCHFMDFAP-KOCWVISUSA-N
MW508.68 g/mol
LogP4.38
Rot. Bonds4

About [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate

[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate (PubChem CID 25197067) has the molecular formula C28H45FN2O5 and a molecular weight of 508.68 g/mol. Its IUPAC name is [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate.

Molecular Properties

Compound Name[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate
PubChem CID25197067
Molecular FormulaC28H45FN2O5
Molecular Weight508.68 g/mol
Exact Mass508.33
IUPAC Name[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)C1CCN(C)CC1)C[C@@](C)(CF)C(=O)[C@@H]3C
InChIInChI=1S/C28H45FN2O5/c1-17-7-11-28-12-8-20(35-6)22(28)27(17,4)21(15-26(3,16-29)23(32)18(28)2)36-25(34)30-24(33)19-9-13-31(5)14-10-19/h17-22H,7-16H2,1-6H3,(H,30,33,34)/t17-,18+,20?,21-,22?,26+,27+,28?/m1/s1
InChIKeyMBBZQGCHFMDFAP-KOCWVISUSA-N
XLogP4.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate?
The IUPAC name of [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate (CID 25197067) is [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate.
What is the SMILES notation for [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate?
The canonical SMILES for [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)C1CCN(C)CC1)C[C@@](C)(CF)C(=O)[C@@H]3C.
What is the InChIKey of [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate?
The InChIKey is MBBZQGCHFMDFAP-KOCWVISUSA-N. The full InChI is InChI=1S/C28H45FN2O5/c1-17-7-11-28-12-8-20(35-6)22(28)27(17,4)21(15-26(3,16-29)23(32)18(28)2)36-25(34)30-24(33)19-9-13-31(5)14-10-19/h17-22H,7-16H2,1-6H3,(H,30,33,34)/t17-,18+,20?,21-,22?,26+,27+,28?/m1/s1.
What are the key properties of [(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate?
[(2R,4R,6R,7R,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate has a molecular weight of 508.68 g/mol, XLogP of 4.38, 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,9S,14R)-4-(fluoromethyl)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(1-methylpiperidine-4-carbonyl)carbamate is sourced from PubChem (CID 25197067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).