(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one

C26H26FN7O2 — CID 177039411

IUPAC(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one
SMILESCn1cc(-c2[nH]c3ncc4c5c3c2-c2cccc(c2)OCCN[C@@H]2CC[C@H](C2)n5c(=O)n4C)c(F)n1
InChIInChI=1S/C26H26FN7O2/c1-32-13-18(24(27)31-32)22-20-14-4-3-5-17(10-14)36-9-8-28-15-6-7-16(11-15)34-23-19(33(2)26(34)35)12-29-25(30-22)21(20)23/h3-5,10,12-13,15-16,28H,6-9,11H2,1-2H3,(H,29,30)/t15-,16-/m1/s1
InChIKeyZHTJQQLFRMQLFA-HZPDHXFCSA-N
MW487.54 g/mol
LogP3.50
Rot. Bonds1

About (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one

(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one (PubChem CID 177039411) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one.

Molecular Properties

Compound Name(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one
PubChem CID177039411
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one
SMILESCn1cc(-c2[nH]c3ncc4c5c3c2-c2cccc(c2)OCCN[C@@H]2CC[C@H](C2)n5c(=O)n4C)c(F)n1
InChIInChI=1S/C26H26FN7O2/c1-32-13-18(24(27)31-32)22-20-14-4-3-5-17(10-14)36-9-8-28-15-6-7-16(11-15)34-23-19(33(2)26(34)35)12-29-25(30-22)21(20)23/h3-5,10,12-13,15-16,28H,6-9,11H2,1-2H3,(H,29,30)/t15-,16-/m1/s1
InChIKeyZHTJQQLFRMQLFA-HZPDHXFCSA-N
XLogP3.50
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one?
The IUPAC name of (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one (CID 177039411) is (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one.
What is the SMILES notation for (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one?
The canonical SMILES for (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one is Cn1cc(-c2[nH]c3ncc4c5c3c2-c2cccc(c2)OCCN[C@@H]2CC[C@H](C2)n5c(=O)n4C)c(F)n1.
What is the InChIKey of (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one?
The InChIKey is ZHTJQQLFRMQLFA-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-32-13-18(24(27)31-32)22-20-14-4-3-5-17(10-14)36-9-8-28-15-6-7-16(11-15)34-23-19(33(2)26(34)35)12-29-25(30-22)21(20)23/h3-5,10,12-13,15-16,28H,6-9,11H2,1-2H3,(H,29,30)/t15-,16-/m1/s1.
What are the key properties of (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one?
(2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one has a molecular weight of 487.54 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-16-(3-fluoro-1-methylpyrazol-4-yl)-22-methyl-9-oxa-1,6,17,19,22-pentazahexacyclo[13.8.2.12,5.110,14.018,25.021,24]heptacosa-10,12,14(26),15,18,20,24-heptaen-23-one is sourced from PubChem (CID 177039411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).