7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one

C25H21BrN2O2 — CID 58787539

IUPAC7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
SMILESCC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccc(Br)cc13)CNC2=O
InChIInChI=1S/C25H21BrN2O2/c1-12(2)30-15-5-7-16-13(9-15)3-6-17-21(16)23-19(11-27-25(23)29)22-18-10-14(26)4-8-20(18)28-24(17)22/h4-5,7-10,12,28H,3,6,11H2,1-2H3,(H,27,29)
InChIKeyCQCQFVVBEDLNKP-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.88
Rot. Bonds2

About 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one

7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one (PubChem CID 58787539) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one.

Molecular Properties

Compound Name7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
PubChem CID58787539
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC Name7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
SMILESCC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccc(Br)cc13)CNC2=O
InChIInChI=1S/C25H21BrN2O2/c1-12(2)30-15-5-7-16-13(9-15)3-6-17-21(16)23-19(11-27-25(23)29)22-18-10-14(26)4-8-20(18)28-24(17)22/h4-5,7-10,12,28H,3,6,11H2,1-2H3,(H,27,29)
InChIKeyCQCQFVVBEDLNKP-UHFFFAOYSA-N
XLogP5.88
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
The IUPAC name of 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one (CID 58787539) is 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one.
What is the SMILES notation for 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
The canonical SMILES for 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one is CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccc(Br)cc13)CNC2=O.
What is the InChIKey of 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
The InChIKey is CQCQFVVBEDLNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c1-12(2)30-15-5-7-16-13(9-15)3-6-17-21(16)23-19(11-27-25(23)29)22-18-10-14(26)4-8-20(18)28-24(17)22/h4-5,7-10,12,28H,3,6,11H2,1-2H3,(H,27,29).
What are the key properties of 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one has a molecular weight of 461.36 g/mol, XLogP of 5.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-20-propan-2-yloxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one is sourced from PubChem (CID 58787539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).