(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C22H16F2N4O2 — CID 137174664

IUPAC(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESO=c1cnn2c(c1O)-c1nccn1C[C@@H]2[C@H](c1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C22H16F2N4O2/c23-15-6-4-13(5-7-15)19(14-2-1-3-16(24)10-14)17-12-27-9-8-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2/t17-,19-/m1/s1
InChIKeyRRSGFQKVFSAQGW-IEBWSBKVSA-N
MW406.39 g/mol
LogP3.48
Rot. Bonds3

About (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 137174664) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID137174664
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESO=c1cnn2c(c1O)-c1nccn1C[C@@H]2[C@H](c1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C22H16F2N4O2/c23-15-6-4-13(5-7-15)19(14-2-1-3-16(24)10-14)17-12-27-9-8-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2/t17-,19-/m1/s1
InChIKeyRRSGFQKVFSAQGW-IEBWSBKVSA-N
XLogP3.48
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one with MolForge

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Related Compounds

(8S)-8-[(S)-(3-bromophenyl)-(4-methylphenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 160772247
(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile
CID 159749508
(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282034
(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134281983
8-benzhydryl-4-hydroxy-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[bis(3-methylphenyl)methyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[(3-chlorophenyl)-(3-methylphenyl)methyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-ethyl-4-hydroxy-8-[(3-methylphenyl)-phenylmethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;4-hydroxy-6-methyl-8-[(4-methylphenyl)-phenylmethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 161361663
(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
CID 134281919
(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134303412
8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 138525239
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 122532464
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 146186984

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 137174664) is (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is O=c1cnn2c(c1O)-c1nccn1C[C@@H]2[C@H](c1ccc(F)cc1)c1cccc(F)c1.
What is the InChIKey of (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is RRSGFQKVFSAQGW-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c23-15-6-4-13(5-7-15)19(14-2-1-3-16(24)10-14)17-12-27-9-8-25-22(27)20-21(30)18(29)11-26-28(17)20/h1-11,17,19,30H,12H2/t17-,19-/m1/s1.
What are the key properties of (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 406.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 137174664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).