4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid

C24H26N2O4 — CID 10363975

IUPAC4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)NC(=O)CN(c1ccc(C(=O)O)cc1)C3=O
InChIInChI=1S/C24H26N2O4/c1-23(2)9-10-24(3,4)18-12-19-16(11-17(18)23)21(28)26(13-20(27)25-19)15-7-5-14(6-8-15)22(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,27)(H,29,30)
InChIKeyUATWOTZITSKHJI-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.33
Rot. Bonds2

About 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid

4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid (PubChem CID 10363975) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid
PubChem CID10363975
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)NC(=O)CN(c1ccc(C(=O)O)cc1)C3=O
InChIInChI=1S/C24H26N2O4/c1-23(2)9-10-24(3,4)18-12-19-16(11-17(18)23)21(28)26(13-20(27)25-19)15-7-5-14(6-8-15)22(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,27)(H,29,30)
InChIKeyUATWOTZITSKHJI-UHFFFAOYSA-N
XLogP4.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid with MolForge

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Related Compounds

Ro 40-6055
CID 2126
4-({2-[(4-Tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 1255603
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CID 4470793
4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]benzoic acid
CID 9951775
4-[Methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 10784137
2-((4-(2-Acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-YL)-oxalyl-amino)-benzoic acid
CID 447392
4-[[(5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)carbonyl]amino]-benzoic acid
CID 10835443
2-Fluoro-4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-amino]-benzoic acid
CID 10044591
4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid
CID 10621252
4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
CID 14186449
4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoic acid
CID 14850594
2-[[2-(2-Acetyl-4,5-dimethylanilino)acetyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid?
The IUPAC name of 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid (CID 10363975) is 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid.
What is the SMILES notation for 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid?
The canonical SMILES for 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)NC(=O)CN(c1ccc(C(=O)O)cc1)C3=O.
What is the InChIKey of 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid?
The InChIKey is UATWOTZITSKHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-23(2)9-10-24(3,4)18-12-19-16(11-17(18)23)21(28)26(13-20(27)25-19)15-7-5-14(6-8-15)22(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,27)(H,29,30).
What are the key properties of 4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid?
4-(7,7,10,10-tetramethyl-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.33, 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-2,5-dioxo-1,3,8,9-tetrahydrobenzo[h][1,4]benzodiazepin-4-yl)benzoic acid is sourced from PubChem (CID 10363975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).