4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid

C28H28N2O2 — CID 59295097

IUPAC4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Nc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28N2O2/c1-27(2)13-14-28(3,4)21-16-24-19(15-20(21)27)25(17-9-11-18(12-10-17)26(31)32)30-23-8-6-5-7-22(23)29-24/h5-12,15-16,29H,13-14H2,1-4H3,(H,31,32)
InChIKeyBFEAISVFVWIWCJ-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.96
Rot. Bonds2

About 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid

4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid (PubChem CID 59295097) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid.

Molecular Properties

Compound Name4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
PubChem CID59295097
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Nc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H28N2O2/c1-27(2)13-14-28(3,4)21-16-24-19(15-20(21)27)25(17-9-11-18(12-10-17)26(31)32)30-23-8-6-5-7-22(23)29-24/h5-12,15-16,29H,13-14H2,1-4H3,(H,31,32)
InChIKeyBFEAISVFVWIWCJ-UHFFFAOYSA-N
XLogP6.96
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid
CID 10324266
4-(2,6,6,9,9-pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
CID 10840132
methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 15410718
5-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzothiazepin-12-yl)pyridine-2-carboxylic acid
CID 142153117
4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
CID 54456369
methyl 4-(5-heptyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10578287
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768164
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
CID 10319749
3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
CID 57284286
4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 143004634
4-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
CID 10385740
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422

Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
The IUPAC name of 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid (CID 59295097) is 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid.
What is the SMILES notation for 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
The canonical SMILES for 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)Nc1ccccc1N=C3c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
The InChIKey is BFEAISVFVWIWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-27(2)13-14-28(3,4)21-16-24-19(15-20(21)27)25(17-9-11-18(12-10-17)26(31)32)30-23-8-6-5-7-22(23)29-24/h5-12,15-16,29H,13-14H2,1-4H3,(H,31,32).
What are the key properties of 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid?
4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,10,10-tetramethyl-8,9-dihydro-5H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid is sourced from PubChem (CID 59295097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).