(2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one

C27H31FN2O3S — CID 87305447

IUPAC(2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one
SMILESCC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](CCF)N=C(c1ccccc1)c1ccccc1)[C@H]3C2
InChIInChI=1S/C27H31FN2O3S/c1-26(2)21-13-15-27(26)18-34(32,33)30(23(27)17-21)25(31)22(14-16-28)29-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-23H,13-18H2,1-2H3/t21?,22-,23+,27-/m1/s1
InChIKeyUVVZWXBBRFJLRI-FTLVJZLWSA-N
MW482.62 g/mol
LogP4.62
Rot. Bonds6

About (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one

(2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one (PubChem CID 87305447) has the molecular formula C27H31FN2O3S and a molecular weight of 482.62 g/mol. Its IUPAC name is (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one.

Molecular Properties

Compound Name(2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one
PubChem CID87305447
Molecular FormulaC27H31FN2O3S
Molecular Weight482.62 g/mol
Exact Mass482.20
IUPAC Name(2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one
SMILESCC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](CCF)N=C(c1ccccc1)c1ccccc1)[C@H]3C2
InChIInChI=1S/C27H31FN2O3S/c1-26(2)21-13-15-27(26)18-34(32,33)30(23(27)17-21)25(31)22(14-16-28)29-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-23H,13-18H2,1-2H3/t21?,22-,23+,27-/m1/s1
InChIKeyUVVZWXBBRFJLRI-FTLVJZLWSA-N
XLogP4.62
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one?
The IUPAC name of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one (CID 87305447) is (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one.
What is the SMILES notation for (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one?
The canonical SMILES for (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one is CC1(C)C2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](CCF)N=C(c1ccccc1)c1ccccc1)[C@H]3C2.
What is the InChIKey of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one?
The InChIKey is UVVZWXBBRFJLRI-FTLVJZLWSA-N. The full InChI is InChI=1S/C27H31FN2O3S/c1-26(2)21-13-15-27(26)18-34(32,33)30(23(27)17-21)25(31)22(14-16-28)29-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-23H,13-18H2,1-2H3/t21?,22-,23+,27-/m1/s1.
What are the key properties of (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one?
(2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one has a molecular weight of 482.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzhydrylideneamino)-1-[(1S,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluorobutan-1-one is sourced from PubChem (CID 87305447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).