17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid

C40H26Br2N2O3 — CID 158870356

IUPAC17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid
SMILESCn1c2ccccc2c2c(-c3ccc(Br)cc3C(=O)O)cccc21.Cn1c2ccccc2c2c3c(ccc21)C(=O)c1cc(Br)ccc1-3
InChIInChI=1S/C20H14BrNO2.C20H12BrNO/c1-22-17-7-3-2-5-15(17)19-14(6-4-8-18(19)22)13-10-9-12(21)11-16(13)20(23)24;1-22-16-5-3-2-4-13(16)19-17(22)9-8-14-18(19)12-7-6-11(21)10-15(12)20(14)23/h2-11H,1H3,(H,23,24);2-10H,1H3
InChIKeyJBTMCFUYMOQFIG-UHFFFAOYSA-N
MW742.47 g/mol
LogP10.76
Rot. Bonds2

About 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid

17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid (PubChem CID 158870356) has the molecular formula C40H26Br2N2O3 and a molecular weight of 742.47 g/mol. Its IUPAC name is 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid.

Molecular Properties

Compound Name17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid
PubChem CID158870356
Molecular FormulaC40H26Br2N2O3
Molecular Weight742.47 g/mol
Exact Mass740.03
IUPAC Name17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid
SMILESCn1c2ccccc2c2c(-c3ccc(Br)cc3C(=O)O)cccc21.Cn1c2ccccc2c2c3c(ccc21)C(=O)c1cc(Br)ccc1-3
InChIInChI=1S/C20H14BrNO2.C20H12BrNO/c1-22-17-7-3-2-5-15(17)19-14(6-4-8-18(19)22)13-10-9-12(21)11-16(13)20(23)24;1-22-16-5-3-2-4-13(16)19-17(22)9-8-14-18(19)12-7-6-11(21)10-15(12)20(14)23/h2-11H,1H3,(H,23,24);2-10H,1H3
InChIKeyJBTMCFUYMOQFIG-UHFFFAOYSA-N
XLogP10.76
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.47
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid?
The IUPAC name of 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid (CID 158870356) is 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid.
What is the SMILES notation for 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid?
The canonical SMILES for 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid is Cn1c2ccccc2c2c(-c3ccc(Br)cc3C(=O)O)cccc21.Cn1c2ccccc2c2c3c(ccc21)C(=O)c1cc(Br)ccc1-3.
What is the InChIKey of 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid?
The InChIKey is JBTMCFUYMOQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO2.C20H12BrNO/c1-22-17-7-3-2-5-15(17)19-14(6-4-8-18(19)22)13-10-9-12(21)11-16(13)20(23)24;1-22-16-5-3-2-4-13(16)19-17(22)9-8-14-18(19)12-7-6-11(21)10-15(12)20(14)23/h2-11H,1H3,(H,23,24);2-10H,1H3.
What are the key properties of 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid?
17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid has a molecular weight of 742.47 g/mol, XLogP of 10.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid is sourced from PubChem (CID 158870356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).