(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene

C21H12Cl3NO3 — CID 99864807

IUPAC(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
SMILESClc1ccc2c(c1)[C@H]1Oc3ccc(Cl)cc3[C@H]3Oc4ccc(Cl)cc4[C@@H](O2)N13
InChIInChI=1S/C21H12Cl3NO3/c22-10-1-4-16-13(7-10)19-25-20(26-16)14-8-11(23)2-5-17(14)28-21(25)15-9-12(24)3-6-18(15)27-19/h1-9,19-21H/t19-,20-,21-/m1/s1
InChIKeyFIMOUKLUPREBRQ-NJDAHSKKSA-N
MW432.69 g/mol
LogP6.52
Rot. Bonds

About (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene

(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene (PubChem CID 99864807) has the molecular formula C21H12Cl3NO3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene.

Molecular Properties

Compound Name(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
PubChem CID99864807
Molecular FormulaC21H12Cl3NO3
Molecular Weight432.69 g/mol
Exact Mass430.99
IUPAC Name(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
SMILESClc1ccc2c(c1)[C@H]1Oc3ccc(Cl)cc3[C@H]3Oc4ccc(Cl)cc4[C@@H](O2)N13
InChIInChI=1S/C21H12Cl3NO3/c22-10-1-4-16-13(7-10)19-25-20(26-16)14-8-11(23)2-5-17(14)28-21(25)15-9-12(24)3-6-18(15)27-19/h1-9,19-21H/t19-,20-,21-/m1/s1
InChIKeyFIMOUKLUPREBRQ-NJDAHSKKSA-N
XLogP6.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
The IUPAC name of (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene (CID 99864807) is (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene.
What is the SMILES notation for (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
The canonical SMILES for (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene is Clc1ccc2c(c1)[C@H]1Oc3ccc(Cl)cc3[C@H]3Oc4ccc(Cl)cc4[C@@H](O2)N13.
What is the InChIKey of (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
The InChIKey is FIMOUKLUPREBRQ-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H12Cl3NO3/c22-10-1-4-16-13(7-10)19-25-20(26-16)14-8-11(23)2-5-17(14)28-21(25)15-9-12(24)3-6-18(15)27-19/h1-9,19-21H/t19-,20-,21-/m1/s1.
What are the key properties of (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene?
(1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene has a molecular weight of 432.69 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,17R)-4,12,20-trichloro-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene is sourced from PubChem (CID 99864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).