N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

C25H33FN6O2 — CID 19846022

IUPACN-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CC1CCCCN1CCNC(=O)N1c2ccc(F)cc2C(=O)Nc2cccnc21
InChIInChI=1S/C25H33FN6O2/c1-3-30(4-2)17-19-8-5-6-14-31(19)15-13-28-25(34)32-22-11-10-18(26)16-20(22)24(33)29-21-9-7-12-27-23(21)32/h7,9-12,16,19H,3-6,8,13-15,17H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyFKANBXISYFYGTH-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.83
Rot. Bonds7

About N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (PubChem CID 19846022) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
PubChem CID19846022
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC NameN-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CC1CCCCN1CCNC(=O)N1c2ccc(F)cc2C(=O)Nc2cccnc21
InChIInChI=1S/C25H33FN6O2/c1-3-30(4-2)17-19-8-5-6-14-31(19)15-13-28-25(34)32-22-11-10-18(26)16-20(22)24(33)29-21-9-7-12-27-23(21)32/h7,9-12,16,19H,3-6,8,13-15,17H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyFKANBXISYFYGTH-UHFFFAOYSA-N
XLogP3.83
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The IUPAC name of N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (CID 19846022) is N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.
What is the SMILES notation for N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The canonical SMILES for N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is CCN(CC)CC1CCCCN1CCNC(=O)N1c2ccc(F)cc2C(=O)Nc2cccnc21.
What is the InChIKey of N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The InChIKey is FKANBXISYFYGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-3-30(4-2)17-19-8-5-6-14-31(19)15-13-28-25(34)32-22-11-10-18(26)16-20(22)24(33)29-21-9-7-12-27-23(21)32/h7,9-12,16,19H,3-6,8,13-15,17H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 19846022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).