(13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine

C43H64FN3O3S — CID 130343957

IUPAC(13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
SMILESCC1(C)C(C2=CCC(COc3cccc(F)n3)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCS(=O)(=O)CC5)CCC[C@@H]4C3CCC12
InChIInChI=1S/C43H64FN3O3S/c1-40(2)33(31-12-10-30(11-13-31)29-50-39-9-5-8-38(44)46-39)16-20-42(4)36(40)18-21-41(3)34-17-22-43(19-6-7-35(43)32(34)14-15-37(41)42)45-23-24-47-25-27-51(48,49)28-26-47/h5,8-9,12,16,30,32,34-37,45H,6-7,10-11,13-15,17-29H2,1-4H3/t30?,32?,34?,35-,36?,37?,41?,42?,43?/m1/s1
InChIKeyJEWLZVBTNLQMOR-FBXSODDISA-N
MW722.07 g/mol
LogP8.40
Rot. Bonds8

About (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine

(13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine (PubChem CID 130343957) has the molecular formula C43H64FN3O3S and a molecular weight of 722.07 g/mol. Its IUPAC name is (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine.

Molecular Properties

Compound Name(13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
PubChem CID130343957
Molecular FormulaC43H64FN3O3S
Molecular Weight722.07 g/mol
Exact Mass721.47
IUPAC Name(13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
SMILESCC1(C)C(C2=CCC(COc3cccc(F)n3)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCS(=O)(=O)CC5)CCC[C@@H]4C3CCC12
InChIInChI=1S/C43H64FN3O3S/c1-40(2)33(31-12-10-30(11-13-31)29-50-39-9-5-8-38(44)46-39)16-20-42(4)36(40)18-21-41(3)34-17-22-43(19-6-7-35(43)32(34)14-15-37(41)42)45-23-24-47-25-27-51(48,49)28-26-47/h5,8-9,12,16,30,32,34-37,45H,6-7,10-11,13-15,17-29H2,1-4H3/t30?,32?,34?,35-,36?,37?,41?,42?,43?/m1/s1
InChIKeyJEWLZVBTNLQMOR-FBXSODDISA-N
XLogP8.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.07
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine?
The IUPAC name of (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine (CID 130343957) is (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine.
What is the SMILES notation for (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine?
The canonical SMILES for (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine is CC1(C)C(C2=CCC(COc3cccc(F)n3)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCS(=O)(=O)CC5)CCC[C@@H]4C3CCC12.
What is the InChIKey of (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine?
The InChIKey is JEWLZVBTNLQMOR-FBXSODDISA-N. The full InChI is InChI=1S/C43H64FN3O3S/c1-40(2)33(31-12-10-30(11-13-31)29-50-39-9-5-8-38(44)46-39)16-20-42(4)36(40)18-21-41(3)34-17-22-43(19-6-7-35(43)32(34)14-15-37(41)42)45-23-24-47-25-27-51(48,49)28-26-47/h5,8-9,12,16,30,32,34-37,45H,6-7,10-11,13-15,17-29H2,1-4H3/t30?,32?,34?,35-,36?,37?,41?,42?,43?/m1/s1.
What are the key properties of (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine?
(13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine has a molecular weight of 722.07 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13bR)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-[(6-fluoro-2-pyridinyl)oxymethyl]cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine is sourced from PubChem (CID 130343957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).