(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C21H25FN2O3S — CID 124831103

IUPAC(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCCN1[C@@H]2CCN(Cc3ccccc3F)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H25FN2O3S/c1-2-24-18-11-13-23(15-16-7-3-4-8-17(16)22)14-12-19(18)27-20-9-5-6-10-21(20)28(24,25)26/h3-10,18-19H,2,11-15H2,1H3/t18-,19-/m1/s1
InChIKeyMMCVLANMHOZYOF-RTBURBONSA-N
MW404.51 g/mol
LogP3.26
Rot. Bonds3

About (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 124831103) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID124831103
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCCN1[C@@H]2CCN(Cc3ccccc3F)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H25FN2O3S/c1-2-24-18-11-13-23(15-16-7-3-4-8-17(16)22)14-12-19(18)27-20-9-5-6-10-21(20)28(24,25)26/h3-10,18-19H,2,11-15H2,1H3/t18-,19-/m1/s1
InChIKeyMMCVLANMHOZYOF-RTBURBONSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide with MolForge

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Related Compounds

(1R,11R)-14-[(2-fluorophenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124823882
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441288
(1R,11R)-14-[(4-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124811752
(1R,11R)-14-[(4-chlorophenyl)methyl]-10-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812154
(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796289
1-[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
CID 124802590
(1S,11R)-14-(5-fluoropyrimidin-2-yl)-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 125255467
(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812493
methyl 2-[(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]acetate
CID 124825977
(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 155838388
1-[(1S,11S)-10-benzyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-3-methylbutan-1-one
CID 97441381
[(1S,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1H-pyrrol-2-yl)methanone
CID 134690500

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 124831103) is (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is CCN1[C@@H]2CCN(Cc3ccccc3F)CC[C@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is MMCVLANMHOZYOF-RTBURBONSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-2-24-18-11-13-23(15-16-7-3-4-8-17(16)22)14-12-19(18)27-20-9-5-6-10-21(20)28(24,25)26/h3-10,18-19H,2,11-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 404.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 124831103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).