4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid

C31H30FN3O2 — CID 23626229

IUPAC4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid
SMILESCCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C31H30FN3O2/c1-6-35-26-10-7-18(17-33)13-25(26)34-28(19-8-9-20(29(36)37)24(32)14-19)21-15-22-23(16-27(21)35)31(4,5)12-11-30(22,2)3/h7-10,13-16H,6,11-12H2,1-5H3,(H,36,37)
InChIKeyZUIQDOUMMXDZTF-UHFFFAOYSA-N
MW495.60 g/mol
LogP7.39
Rot. Bonds3

About 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid

4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid (PubChem CID 23626229) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid
PubChem CID23626229
Molecular FormulaC31H30FN3O2
Molecular Weight495.60 g/mol
Exact Mass495.23
IUPAC Name4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid
SMILESCCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C31H30FN3O2/c1-6-35-26-10-7-18(17-33)13-25(26)34-28(19-8-9-20(29(36)37)24(32)14-19)21-15-22-23(16-27(21)35)31(4,5)12-11-30(22,2)3/h7-10,13-16H,6,11-12H2,1-5H3,(H,36,37)
InChIKeyZUIQDOUMMXDZTF-UHFFFAOYSA-N
XLogP7.39
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid (CID 23626229) is 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid is CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid?
The InChIKey is ZUIQDOUMMXDZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O2/c1-6-35-26-10-7-18(17-33)13-25(26)34-28(19-8-9-20(29(36)37)24(32)14-19)21-15-22-23(16-27(21)35)31(4,5)12-11-30(22,2)3/h7-10,13-16H,6,11-12H2,1-5H3,(H,36,37).
What are the key properties of 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid?
4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid has a molecular weight of 495.60 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-5-ethyl-7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 23626229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).