4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid

C25H28N2O3 — CID 10621252

IUPAC4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid
SMILESCN1C(=O)CN=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C25H28N2O3/c1-24(2)10-11-25(3,4)19-13-20-17(12-18(19)24)22(26-14-21(28)27(20)5)15-6-8-16(9-7-15)23(29)30/h6-9,12-13H,10-11,14H2,1-5H3,(H,29,30)
InChIKeyMIPNSMBCJILFGD-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.55
Rot. Bonds2

About 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid

4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid (PubChem CID 10621252) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid
PubChem CID10621252
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid
SMILESCN1C(=O)CN=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C25H28N2O3/c1-24(2)10-11-25(3,4)19-13-20-17(12-18(19)24)22(26-14-21(28)27(20)5)15-6-8-16(9-7-15)23(29)30/h6-9,12-13H,10-11,14H2,1-5H3,(H,29,30)
InChIKeyMIPNSMBCJILFGD-UHFFFAOYSA-N
XLogP4.55
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid?
The IUPAC name of 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid (CID 10621252) is 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid.
What is the SMILES notation for 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid?
The canonical SMILES for 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid is CN1C(=O)CN=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid?
The InChIKey is MIPNSMBCJILFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-24(2)10-11-25(3,4)19-13-20-17(12-18(19)24)22(26-14-21(28)27(20)5)15-6-8-16(9-7-15)23(29)30/h6-9,12-13H,10-11,14H2,1-5H3,(H,29,30).
What are the key properties of 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid?
4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl)benzoic acid is sourced from PubChem (CID 10621252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).