N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C22H23FN4O3 — CID 23736259

IUPACN-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNCCNC(=O)c1ccc2c(c1)NC(=O)CC(c1ccc(F)cc1)N2C(=O)C1CC1
InChIInChI=1S/C22H23FN4O3/c23-16-6-3-13(4-7-16)19-12-20(28)26-17-11-15(21(29)25-10-9-24)5-8-18(17)27(19)22(30)14-1-2-14/h3-8,11,14,19H,1-2,9-10,12,24H2,(H,25,29)(H,26,28)
InChIKeyMFMGKVKVBDQFSS-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.34
Rot. Bonds5

About N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23736259) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23736259
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNCCNC(=O)c1ccc2c(c1)NC(=O)CC(c1ccc(F)cc1)N2C(=O)C1CC1
InChIInChI=1S/C22H23FN4O3/c23-16-6-3-13(4-7-16)19-12-20(28)26-17-11-15(21(29)25-10-9-24)5-8-18(17)27(19)22(30)14-1-2-14/h3-8,11,14,19H,1-2,9-10,12,24H2,(H,25,29)(H,26,28)
InChIKeyMFMGKVKVBDQFSS-UHFFFAOYSA-N
XLogP2.34
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23736259) is N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is NCCNC(=O)c1ccc2c(c1)NC(=O)CC(c1ccc(F)cc1)N2C(=O)C1CC1.
What is the InChIKey of N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is MFMGKVKVBDQFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-16-6-3-13(4-7-16)19-12-20(28)26-17-11-15(21(29)25-10-9-24)5-8-18(17)27(19)22(30)14-1-2-14/h3-8,11,14,19H,1-2,9-10,12,24H2,(H,25,29)(H,26,28).
What are the key properties of N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23736259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).