N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

C25H33FN6O2 — CID 67935578

IUPACN-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CC1CCCCN1CCNC(=O)N1c2cccc(F)c2C(=O)Nc2cccnc21
InChIInChI=1S/C25H33FN6O2/c1-3-30(4-2)17-18-9-5-6-15-31(18)16-14-28-25(34)32-21-12-7-10-19(26)22(21)24(33)29-20-11-8-13-27-23(20)32/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyUIMFYWWTROZHIE-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.83
Rot. Bonds7

About N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (PubChem CID 67935578) 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]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
PubChem CID67935578
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC NameN-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CC1CCCCN1CCNC(=O)N1c2cccc(F)c2C(=O)Nc2cccnc21
InChIInChI=1S/C25H33FN6O2/c1-3-30(4-2)17-18-9-5-6-15-31(18)16-14-28-25(34)32-21-12-7-10-19(26)22(21)24(33)29-20-11-8-13-27-23(20)32/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyUIMFYWWTROZHIE-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]-7-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]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (CID 67935578) is N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-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]-7-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]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is CCN(CC)CC1CCCCN1CCNC(=O)N1c2cccc(F)c2C(=O)Nc2cccnc21.
What is the InChIKey of N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The InChIKey is UIMFYWWTROZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-3-30(4-2)17-18-9-5-6-15-31(18)16-14-28-25(34)32-21-12-7-10-19(26)22(21)24(33)29-20-11-8-13-27-23(20)32/h7-8,10-13,18H,3-6,9,14-17H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-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]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 67935578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).