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

C24H30BrN5O2 — CID 22156753

IUPAC10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CC1CCCCN1CC(=O)N1c2ncccc2NC(=O)c2cccc(Br)c21
InChIInChI=1S/C24H30BrN5O2/c1-3-28(4-2)15-17-9-5-6-14-29(17)16-21(31)30-22-18(10-7-11-19(22)25)24(32)27-20-12-8-13-26-23(20)30/h7-8,10-13,17H,3-6,9,14-16H2,1-2H3,(H,27,32)
InChIKeyWSROIXBCJOAOEP-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.27
Rot. Bonds6

About 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 22156753) has the molecular formula C24H30BrN5O2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID22156753
Molecular FormulaC24H30BrN5O2
Molecular Weight500.44 g/mol
Exact Mass499.16
IUPAC Name10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CC1CCCCN1CC(=O)N1c2ncccc2NC(=O)c2cccc(Br)c21
InChIInChI=1S/C24H30BrN5O2/c1-3-28(4-2)15-17-9-5-6-14-29(17)16-21(31)30-22-18(10-7-11-19(22)25)24(32)27-20-12-8-13-26-23(20)30/h7-8,10-13,17H,3-6,9,14-16H2,1-2H3,(H,27,32)
InChIKeyWSROIXBCJOAOEP-UHFFFAOYSA-N
XLogP4.27
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 22156753) is 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCN(CC)CC1CCCCN1CC(=O)N1c2ncccc2NC(=O)c2cccc(Br)c21.
What is the InChIKey of 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is WSROIXBCJOAOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O2/c1-3-28(4-2)15-17-9-5-6-14-29(17)16-21(31)30-22-18(10-7-11-19(22)25)24(32)27-20-12-8-13-26-23(20)30/h7-8,10-13,17H,3-6,9,14-16H2,1-2H3,(H,27,32).
What are the key properties of 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 500.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 22156753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).