9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one

C28H15ClF3NO — CID 176763013

IUPAC9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one
SMILESO=C1c2cc3[nH]c4c(Cl)cc(C(F)(F)F)cc4c3cc2C2c3ccccc3C1c1ccccc12
InChIInChI=1S/C28H15ClF3NO/c29-22-10-13(28(30,31)32)9-20-18-11-19-21(12-23(18)33-26(20)22)27(34)25-16-7-3-1-5-14(16)24(19)15-6-2-4-8-17(15)25/h1-12,24-25,33H
InChIKeyWAEFDYSUYOQWQA-UHFFFAOYSA-N
MW473.88 g/mol
LogP7.82
Rot. Bonds

About 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one

9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one (PubChem CID 176763013) has the molecular formula C28H15ClF3NO and a molecular weight of 473.88 g/mol. Its IUPAC name is 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one.

Molecular Properties

Compound Name9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one
PubChem CID176763013
Molecular FormulaC28H15ClF3NO
Molecular Weight473.88 g/mol
Exact Mass473.08
IUPAC Name9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one
SMILESO=C1c2cc3[nH]c4c(Cl)cc(C(F)(F)F)cc4c3cc2C2c3ccccc3C1c1ccccc12
InChIInChI=1S/C28H15ClF3NO/c29-22-10-13(28(30,31)32)9-20-18-11-19-21(12-23(18)33-26(20)22)27(34)25-16-7-3-1-5-14(16)24(19)15-6-2-4-8-17(15)25/h1-12,24-25,33H
InChIKeyWAEFDYSUYOQWQA-UHFFFAOYSA-N
XLogP7.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one?
The IUPAC name of 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one (CID 176763013) is 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one.
What is the SMILES notation for 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one?
The canonical SMILES for 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one is O=C1c2cc3[nH]c4c(Cl)cc(C(F)(F)F)cc4c3cc2C2c3ccccc3C1c1ccccc12.
What is the InChIKey of 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one?
The InChIKey is WAEFDYSUYOQWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClF3NO/c29-22-10-13(28(30,31)32)9-20-18-11-19-21(12-23(18)33-26(20)22)27(34)25-16-7-3-1-5-14(16)24(19)15-6-2-4-8-17(15)25/h1-12,24-25,33H.
What are the key properties of 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one?
9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one has a molecular weight of 473.88 g/mol, XLogP of 7.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(trifluoromethyl)-11-azaheptacyclo[14.6.6.02,14.04,12.05,10.017,22.023,28]octacosa-2(14),3,5(10),6,8,12,17,19,21,23,25,27-dodecaen-15-one is sourced from PubChem (CID 176763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).