15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C20H20FN3O2S — CID 87509301

IUPAC15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCC(C)C[C@@H](CO)Nc1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C20H20FN3O2S/c1-10(2)7-12(9-25)23-20-24-17-13-4-3-11(21)8-15(13)16-14(18(17)27-20)5-6-22-19(16)26/h3-6,8,10,12,25H,7,9H2,1-2H3,(H,22,26)(H,23,24)/t12-/m0/s1
InChIKeyZRTOERODZZHHOS-LBPRGKRZSA-N
MW385.46 g/mol
LogP4.25
Rot. Bonds5

About 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 87509301) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID87509301
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESCC(C)C[C@@H](CO)Nc1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C20H20FN3O2S/c1-10(2)7-12(9-25)23-20-24-17-13-4-3-11(21)8-15(13)16-14(18(17)27-20)5-6-22-19(16)26/h3-6,8,10,12,25H,7,9H2,1-2H3,(H,22,26)(H,23,24)/t12-/m0/s1
InChIKeyZRTOERODZZHHOS-LBPRGKRZSA-N
XLogP4.25
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 68593082
methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate
CID 67376020
15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67356541
15-fluoro-4-(4-oxopiperidin-1-yl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377168
15-fluoro-4-(1-hydroxy-4-oxocyclohexyl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67376167
15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377159
1-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidine-4-carboxylic acid
CID 67376510
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
CID 87508485
15-fluoro-4-propan-2-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 70273023
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methylpentan-1-ol
CID 133372516
N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide
CID 67357945
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 87509301) is 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is CC(C)C[C@@H](CO)Nc1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is ZRTOERODZZHHOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-10(2)7-12(9-25)23-20-24-17-13-4-3-11(21)8-15(13)16-14(18(17)27-20)5-6-22-19(16)26/h3-6,8,10,12,25H,7,9H2,1-2H3,(H,22,26)(H,23,24)/t12-/m0/s1.
What are the key properties of 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 385.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 87509301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).