(1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine

C21H22FN5O4 — CID 122213204

IUPAC(1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COc3nc4c(NCCc5ccc(F)cc5)ncnc4n3[C@@H]2O1
InChIInChI=1S/C21H22FN5O4/c1-21(2)30-15-13-9-28-20-26-14-17(23-8-7-11-3-5-12(22)6-4-11)24-10-25-18(14)27(20)19(29-13)16(15)31-21/h3-6,10,13,15-16,19H,7-9H2,1-2H3,(H,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKeyWPYAKMMNBWMSAK-NVQRDWNXSA-N
MW427.44 g/mol
LogP2.43
Rot. Bonds4

About (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine

(1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine (PubChem CID 122213204) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine.

Molecular Properties

Compound Name(1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
PubChem CID122213204
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name(1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COc3nc4c(NCCc5ccc(F)cc5)ncnc4n3[C@@H]2O1
InChIInChI=1S/C21H22FN5O4/c1-21(2)30-15-13-9-28-20-26-14-17(23-8-7-11-3-5-12(22)6-4-11)24-10-25-18(14)27(20)19(29-13)16(15)31-21/h3-6,10,13,15-16,19H,7-9H2,1-2H3,(H,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKeyWPYAKMMNBWMSAK-NVQRDWNXSA-N
XLogP2.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,13R,14R,18R)-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
CID 15596166
N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474625
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
N-[2-(4-fluorophenyl)ethyl]-9-(oxolan-2-ylmethyl)purin-6-amine
CID 163354368
7-[(3aR,4R,6R,6aR)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 122482624
N-[9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-bromopurin-6-yl]benzamide
CID 15509541
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
6-chloro-5-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 63728744
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134

Frequently Asked Questions

What is the IUPAC name of (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine?
The IUPAC name of (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine (CID 122213204) is (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine.
What is the SMILES notation for (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine?
The canonical SMILES for (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine is CC1(C)O[C@@H]2[C@H](O1)[C@H]1COc3nc4c(NCCc5ccc(F)cc5)ncnc4n3[C@@H]2O1.
What is the InChIKey of (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine?
The InChIKey is WPYAKMMNBWMSAK-NVQRDWNXSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-21(2)30-15-13-9-28-20-26-14-17(23-8-7-11-3-5-12(22)6-4-11)24-10-25-18(14)27(20)19(29-13)16(15)31-21/h3-6,10,13,15-16,19H,7-9H2,1-2H3,(H,23,24,25)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine?
(1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine has a molecular weight of 427.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,14R,18R)-N-[2-(4-fluorophenyl)ethyl]-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine is sourced from PubChem (CID 122213204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).