7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

C25H28ClNO — CID 176762943

IUPAC7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1c(Cl)cc(C(C)(C)C)cc13
InChIInChI=1S/C25H28ClNO/c1-23(2,3)14-10-16-15-12-18-17(13-20(15)27-21(16)19(26)11-14)22(28)25(5)8-6-24(18,4)7-9-25/h10-13,27H,6-9H2,1-5H3
InChIKeyNAFYKNPKHNJPJH-UHFFFAOYSA-N
MW393.96 g/mol
LogP7.31
Rot. Bonds

About 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one

7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (PubChem CID 176762943) has the molecular formula C25H28ClNO and a molecular weight of 393.96 g/mol. Its IUPAC name is 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.

Molecular Properties

Compound Name7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
PubChem CID176762943
Molecular FormulaC25H28ClNO
Molecular Weight393.96 g/mol
Exact Mass393.19
IUPAC Name7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one
SMILESCC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1c(Cl)cc(C(C)(C)C)cc13
InChIInChI=1S/C25H28ClNO/c1-23(2,3)14-10-16-15-12-18-17(13-20(15)27-21(16)19(26)11-14)22(28)25(5)8-6-24(18,4)7-9-25/h10-13,27H,6-9H2,1-5H3
InChIKeyNAFYKNPKHNJPJH-UHFFFAOYSA-N
XLogP7.31
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The IUPAC name of 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one (CID 176762943) is 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one.
What is the SMILES notation for 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The canonical SMILES for 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is CC12CCC(C)(CC1)c1cc3c(cc1C2=O)[nH]c1c(Cl)cc(C(C)(C)C)cc13.
What is the InChIKey of 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
The InChIKey is NAFYKNPKHNJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO/c1-23(2,3)14-10-16-15-12-18-17(13-20(15)27-21(16)19(26)11-14)22(28)25(5)8-6-24(18,4)7-9-25/h10-13,27H,6-9H2,1-5H3.
What are the key properties of 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one?
7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one has a molecular weight of 393.96 g/mol, XLogP of 7.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-9-chloro-1,16-dimethyl-11-azapentacyclo[14.2.2.02,14.04,12.05,10]icosa-2(14),3,5(10),6,8,12-hexaen-15-one is sourced from PubChem (CID 176762943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).