(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one

C24H25FN6O2 — CID 171529544

IUPAC(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one
SMILESCCn1ncc2c1-c1cnc(NC)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2=O
InChIInChI=1S/C24H25FN6O2/c1-5-31-22-14-8-20(24(28-4)29-10-14)33-13(2)17-9-15(25)6-7-16(17)21(26)18(11-27-3)23(32)19(22)12-30-31/h6-13H,5,26H2,1-4H3,(H,28,29)/b21-18+,27-11+/t13-/m1/s1
InChIKeySNUZDWKEROPDMB-VVBQMZRTSA-N
MW448.50 g/mol
LogP3.85
Rot. Bonds3

About (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one

(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one (PubChem CID 171529544) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one.

Molecular Properties

Compound Name(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one
PubChem CID171529544
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one
SMILESCCn1ncc2c1-c1cnc(NC)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2=O
InChIInChI=1S/C24H25FN6O2/c1-5-31-22-14-8-20(24(28-4)29-10-14)33-13(2)17-9-15(25)6-7-16(17)21(26)18(11-27-3)23(32)19(22)12-30-31/h6-13H,5,26H2,1-4H3,(H,28,29)/b21-18+,27-11+/t13-/m1/s1
InChIKeySNUZDWKEROPDMB-VVBQMZRTSA-N
XLogP3.85
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one?
The IUPAC name of (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one (CID 171529544) is (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one.
What is the SMILES notation for (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one?
The canonical SMILES for (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one is CCn1ncc2c1-c1cnc(NC)c(c1)O[C@H](C)c1cc(F)ccc1/C(N)=C(/C=N/C)C2=O.
What is the InChIKey of (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one?
The InChIKey is SNUZDWKEROPDMB-VVBQMZRTSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-5-31-22-14-8-20(24(28-4)29-10-14)33-13(2)17-9-15(25)6-7-16(17)21(26)18(11-27-3)23(32)19(22)12-30-31/h6-13H,5,26H2,1-4H3,(H,28,29)/b21-18+,27-11+/t13-/m1/s1.
What are the key properties of (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one?
(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one has a molecular weight of 448.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one is sourced from PubChem (CID 171529544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).