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IOTQMKWKQPFOSC-UHFFFAOYSA-N

C23H26BrN5O4 — CID 15983809

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[[[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1
InChIInChI=1S/C23H26BrN5O4/c24-15-1-3-19-18(11-15)29(22(31)14-33-19)10-9-28-7-5-16(6-8-28)25-12-17-2-4-20-23(26-17)27-21(30)13-32-20/h1-4,11,16,25H,5-10,12-14H2,(H,26,27,30)
InChIKeyIOTQMKWKQPFOSC-UHFFFAOYSA-N
MW516.40 g/mol
LogP2.15
Rot. Bonds6

About IOTQMKWKQPFOSC-UHFFFAOYSA-N

IOTQMKWKQPFOSC-UHFFFAOYSA-N (PubChem CID 15983809) has the molecular formula C23H26BrN5O4 and a molecular weight of 516.40 g/mol. Its IUPAC name is 6-[[[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound NameIOTQMKWKQPFOSC-UHFFFAOYSA-N
PubChem CID15983809
Molecular FormulaC23H26BrN5O4
Molecular Weight516.40 g/mol
Exact Mass515.12
IUPAC Name6-[[[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1
InChIInChI=1S/C23H26BrN5O4/c24-15-1-3-19-18(11-15)29(22(31)14-33-19)10-9-28-7-5-16(6-8-28)25-12-17-2-4-20-23(26-17)27-21(30)13-32-20/h1-4,11,16,25H,5-10,12-14H2,(H,26,27,30)
InChIKeyIOTQMKWKQPFOSC-UHFFFAOYSA-N
XLogP2.15
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of IOTQMKWKQPFOSC-UHFFFAOYSA-N?
The IUPAC name of IOTQMKWKQPFOSC-UHFFFAOYSA-N (CID 15983809) is 6-[[[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for IOTQMKWKQPFOSC-UHFFFAOYSA-N?
The canonical SMILES for IOTQMKWKQPFOSC-UHFFFAOYSA-N is O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1.
What is the InChIKey of IOTQMKWKQPFOSC-UHFFFAOYSA-N?
The InChIKey is IOTQMKWKQPFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O4/c24-15-1-3-19-18(11-15)29(22(31)14-33-19)10-9-28-7-5-16(6-8-28)25-12-17-2-4-20-23(26-17)27-21(30)13-32-20/h1-4,11,16,25H,5-10,12-14H2,(H,26,27,30).
What are the key properties of IOTQMKWKQPFOSC-UHFFFAOYSA-N?
IOTQMKWKQPFOSC-UHFFFAOYSA-N has a molecular weight of 516.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for IOTQMKWKQPFOSC-UHFFFAOYSA-N is sourced from PubChem (CID 15983809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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