(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide

C22H26FN3O4S — CID 125246013

IUPAC(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
SMILESCN1[C@@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C22H26FN3O4S/c1-25-18-11-14-26(22(27)24-13-10-16-6-8-17(23)9-7-16)15-12-19(18)30-20-4-2-3-5-21(20)31(25,28)29/h2-9,18-19H,10-15H2,1H3,(H,24,27)/t18-,19-/m1/s1
InChIKeyUNJZUWGAUUWRPS-RTBURBONSA-N
MW447.53 g/mol
LogP2.62
Rot. Bonds3

About (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide

(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide (PubChem CID 125246013) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide.

Molecular Properties

Compound Name(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
PubChem CID125246013
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
SMILESCN1[C@@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C22H26FN3O4S/c1-25-18-11-14-26(22(27)24-13-10-16-6-8-17(23)9-7-16)15-12-19(18)30-20-4-2-3-5-21(20)31(25,28)29/h2-9,18-19H,10-15H2,1H3,(H,24,27)/t18-,19-/m1/s1
InChIKeyUNJZUWGAUUWRPS-RTBURBONSA-N
XLogP2.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,11S)-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-phenylethanone
CID 97441221
(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-N-propan-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 125228619
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108902115
4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 42378837
(3aS,8aS)-2-ethyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125246480
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
4-(2-cyanophenyl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109233
N-[2-(4-fluorophenyl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113109204
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
methyl 3-[4-[2-(4-fluorophenyl)ethylcarbamoyl]piperazin-1-yl]benzoate
CID 113109215
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-4-hydroxypiperidine-1-carboxamide
CID 122145910

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
The IUPAC name of (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide (CID 125246013) is (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide.
What is the SMILES notation for (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
The canonical SMILES for (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide is CN1[C@@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
The InChIKey is UNJZUWGAUUWRPS-RTBURBONSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-25-18-11-14-26(22(27)24-13-10-16-6-8-17(23)9-7-16)15-12-19(18)30-20-4-2-3-5-21(20)31(25,28)29/h2-9,18-19H,10-15H2,1H3,(H,24,27)/t18-,19-/m1/s1.
What are the key properties of (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide?
(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide is sourced from PubChem (CID 125246013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).