3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide

C31H39ClFN7O4 — CID 162441394

IUPAC3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide
SMILESO=C(CCN1CCN(CCN(CCO)CCO)CC1)Nc1cc(N2CCOc3cnc(-c4cc(Cl)ccc4F)cc32)ccn1
InChIInChI=1S/C31H39ClFN7O4/c32-23-1-2-26(33)25(19-23)27-21-28-29(22-35-27)44-18-15-40(28)24-3-5-34-30(20-24)36-31(43)4-6-37-7-9-38(10-8-37)11-12-39(13-16-41)14-17-42/h1-3,5,19-22,41-42H,4,6-18H2,(H,34,36,43)
InChIKeyQQXKFZMPONLUQU-UHFFFAOYSA-N
MW628.15 g/mol
LogP2.70
Rot. Bonds13

About 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide

3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide (PubChem CID 162441394) has the molecular formula C31H39ClFN7O4 and a molecular weight of 628.15 g/mol. Its IUPAC name is 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide
PubChem CID162441394
Molecular FormulaC31H39ClFN7O4
Molecular Weight628.15 g/mol
Exact Mass627.27
IUPAC Name3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide
SMILESO=C(CCN1CCN(CCN(CCO)CCO)CC1)Nc1cc(N2CCOc3cnc(-c4cc(Cl)ccc4F)cc32)ccn1
InChIInChI=1S/C31H39ClFN7O4/c32-23-1-2-26(33)25(19-23)27-21-28-29(22-35-27)44-18-15-40(28)24-3-5-34-30(20-24)36-31(43)4-6-37-7-9-38(10-8-37)11-12-39(13-16-41)14-17-42/h1-3,5,19-22,41-42H,4,6-18H2,(H,34,36,43)
InChIKeyQQXKFZMPONLUQU-UHFFFAOYSA-N
XLogP2.70
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.15
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide?
The IUPAC name of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide (CID 162441394) is 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide is O=C(CCN1CCN(CCN(CCO)CCO)CC1)Nc1cc(N2CCOc3cnc(-c4cc(Cl)ccc4F)cc32)ccn1.
What is the InChIKey of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide?
The InChIKey is QQXKFZMPONLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN7O4/c32-23-1-2-26(33)25(19-23)27-21-28-29(22-35-27)44-18-15-40(28)24-3-5-34-30(20-24)36-31(43)4-6-37-7-9-38(10-8-37)11-12-39(13-16-41)14-17-42/h1-3,5,19-22,41-42H,4,6-18H2,(H,34,36,43).
What are the key properties of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide?
3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide has a molecular weight of 628.15 g/mol, XLogP of 2.70, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[bis(2-hydroxyethyl)amino]ethyl]piperazin-1-yl]-N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 162441394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).