4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid

C29H29BrN2O2 — CID 10324266

IUPAC4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
SMILESCN1c2ccc(Br)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C29H29BrN2O2/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)31-23-14-19(30)10-11-24(23)32(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34)
InChIKeySLDQGYJEBBHADX-UHFFFAOYSA-N
MW517.47 g/mol
LogP7.75
Rot. Bonds2

About 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid

4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid (PubChem CID 10324266) has the molecular formula C29H29BrN2O2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
PubChem CID10324266
Molecular FormulaC29H29BrN2O2
Molecular Weight517.47 g/mol
Exact Mass516.14
IUPAC Name4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
SMILESCN1c2ccc(Br)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C29H29BrN2O2/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)31-23-14-19(30)10-11-24(23)32(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34)
InChIKeySLDQGYJEBBHADX-UHFFFAOYSA-N
XLogP7.75
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
The IUPAC name of 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid (CID 10324266) is 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid.
What is the SMILES notation for 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
The canonical SMILES for 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid is CN1c2ccc(Br)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
The InChIKey is SLDQGYJEBBHADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O2/c1-28(2)12-13-29(3,4)22-16-25-20(15-21(22)28)26(17-6-8-18(9-7-17)27(33)34)31-23-14-19(30)10-11-24(23)32(25)5/h6-11,14-16H,12-13H2,1-5H3,(H,33,34).
What are the key properties of 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid has a molecular weight of 517.47 g/mol, XLogP of 7.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid is sourced from PubChem (CID 10324266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).