4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide

C30H30ClF2N3O5 — CID 166755720

IUPAC4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
SMILESCC1(O)CCC(NC[C@]23Oc4cc(F)c(Cl)c(-c5c(C(N)=O)cnc(OCCO)c5F)c4[C@@H]2c2ccccc23)CC1
InChIInChI=1S/C30H30ClF2N3O5/c1-29(39)8-6-15(7-9-29)36-14-30-18-5-3-2-4-16(18)24(30)22-20(41-30)12-19(32)25(31)23(22)21-17(27(34)38)13-35-28(26(21)33)40-11-10-37/h2-5,12-13,15,24,36-37,39H,6-11,14H2,1H3,(H2,34,38)/t15?,24-,29?,30+/m0/s1
InChIKeyZOSDFRAXSUXZLT-RITJNQGYSA-N
MW586.04 g/mol
LogP4.17
Rot. Bonds8

About 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide

4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (PubChem CID 166755720) has the molecular formula C30H30ClF2N3O5 and a molecular weight of 586.04 g/mol. Its IUPAC name is 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
PubChem CID166755720
Molecular FormulaC30H30ClF2N3O5
Molecular Weight586.04 g/mol
Exact Mass585.18
IUPAC Name4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
SMILESCC1(O)CCC(NC[C@]23Oc4cc(F)c(Cl)c(-c5c(C(N)=O)cnc(OCCO)c5F)c4[C@@H]2c2ccccc23)CC1
InChIInChI=1S/C30H30ClF2N3O5/c1-29(39)8-6-15(7-9-29)36-14-30-18-5-3-2-4-16(18)24(30)22-20(41-30)12-19(32)25(31)23(22)21-17(27(34)38)13-35-28(26(21)33)40-11-10-37/h2-5,12-13,15,24,36-37,39H,6-11,14H2,1H3,(H2,34,38)/t15?,24-,29?,30+/m0/s1
InChIKeyZOSDFRAXSUXZLT-RITJNQGYSA-N
XLogP4.17
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The IUPAC name of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (CID 166755720) is 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The canonical SMILES for 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is CC1(O)CCC(NC[C@]23Oc4cc(F)c(Cl)c(-c5c(C(N)=O)cnc(OCCO)c5F)c4[C@@H]2c2ccccc23)CC1.
What is the InChIKey of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
The InChIKey is ZOSDFRAXSUXZLT-RITJNQGYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O5/c1-29(39)8-6-15(7-9-29)36-14-30-18-5-3-2-4-16(18)24(30)22-20(41-30)12-19(32)25(31)23(22)21-17(27(34)38)13-35-28(26(21)33)40-11-10-37/h2-5,12-13,15,24,36-37,39H,6-11,14H2,1H3,(H2,34,38)/t15?,24-,29?,30+/m0/s1.
What are the key properties of 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?
4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide has a molecular weight of 586.04 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9S)-4-chloro-5-fluoro-9-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,10,12,14-hexaen-3-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 166755720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).