(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione

C27H26FN7O3 — CID 177039231

IUPAC(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione
SMILESCn1cc(-c2[nH]c3ncc4c5c3c2-c2ccc(cc2)COCC(=O)N[C@@H]2CC[C@@H](C2)n5c(=O)n4C)c(F)n1
InChIInChI=1S/C27H26FN7O3/c1-33-11-18(25(28)32-33)23-21-15-5-3-14(4-6-15)12-38-13-20(36)30-16-7-8-17(9-16)35-24-19(34(2)27(35)37)10-29-26(31-23)22(21)24/h3-6,10-11,16-17H,7-9,12-13H2,1-2H3,(H,29,31)(H,30,36)/t16-,17+/m1/s1
InChIKeyQZPHYUMWFSVRTD-SJORKVTESA-N
MW515.55 g/mol
LogP3.16
Rot. Bonds1

About (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione

(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione (PubChem CID 177039231) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione.

Molecular Properties

Compound Name(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione
PubChem CID177039231
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione
SMILESCn1cc(-c2[nH]c3ncc4c5c3c2-c2ccc(cc2)COCC(=O)N[C@@H]2CC[C@@H](C2)n5c(=O)n4C)c(F)n1
InChIInChI=1S/C27H26FN7O3/c1-33-11-18(25(28)32-33)23-21-15-5-3-14(4-6-15)12-38-13-20(36)30-16-7-8-17(9-16)35-24-19(34(2)27(35)37)10-29-26(31-23)22(21)24/h3-6,10-11,16-17H,7-9,12-13H2,1-2H3,(H,29,31)(H,30,36)/t16-,17+/m1/s1
InChIKeyQZPHYUMWFSVRTD-SJORKVTESA-N
XLogP3.16
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione?
The IUPAC name of (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione (CID 177039231) is (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione.
What is the SMILES notation for (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione?
The canonical SMILES for (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione is Cn1cc(-c2[nH]c3ncc4c5c3c2-c2ccc(cc2)COCC(=O)N[C@@H]2CC[C@@H](C2)n5c(=O)n4C)c(F)n1.
What is the InChIKey of (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione?
The InChIKey is QZPHYUMWFSVRTD-SJORKVTESA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-33-11-18(25(28)32-33)23-21-15-5-3-14(4-6-15)12-38-13-20(36)30-16-7-8-17(9-16)35-24-19(34(2)27(35)37)10-29-26(31-23)22(21)24/h3-6,10-11,16-17H,7-9,12-13H2,1-2H3,(H,29,31)(H,30,36)/t16-,17+/m1/s1.
What are the key properties of (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione?
(11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione has a molecular weight of 515.55 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14S)-23-(3-fluoro-1-methylpyrazol-4-yl)-17-methyl-7-oxa-10,15,17,20,22-pentazahexacyclo[13.8.2.22,5.111,14.018,25.021,24]octacosa-1(23),2(28),3,5(27),18,20,24-heptaene-9,16-dione is sourced from PubChem (CID 177039231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).