8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C24H30ClN5O2 — CID 14590401

IUPAC8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H30ClN5O2/c1-3-28(4-2)15-18-8-5-6-13-29(18)16-22(31)30-21-11-10-17(25)14-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32)
InChIKeyNQUYEGAGAHPKQI-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.16
Rot. Bonds6

About 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 14590401) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID14590401
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H30ClN5O2/c1-3-28(4-2)15-18-8-5-6-13-29(18)16-22(31)30-21-11-10-17(25)14-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32)
InChIKeyNQUYEGAGAHPKQI-UHFFFAOYSA-N
XLogP4.16
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 14590401) is 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21.
What is the InChIKey of 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is NQUYEGAGAHPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-3-28(4-2)15-18-8-5-6-13-29(18)16-22(31)30-21-11-10-17(25)14-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32).
What are the key properties of 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 455.99 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14590401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).