N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide

C33H35ClFN7O3 — CID 174226693

IUPACN-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide
SMILESCN1CCN(C(CCNC(=O)c2ccccc2O)c2cc(N3CCOc4c3cc(-c3cc(Cl)ccc3F)nc4N)ccn2)CC1
InChIInChI=1S/C33H35ClFN7O3/c1-40-12-14-41(15-13-40)28(9-11-38-33(44)23-4-2-3-5-30(23)43)27-19-22(8-10-37-27)42-16-17-45-31-29(42)20-26(39-32(31)36)24-18-21(34)6-7-25(24)35/h2-8,10,18-20,28,43H,9,11-17H2,1H3,(H2,36,39)(H,38,44)
InChIKeyKRZPOCAOTDTGKK-UHFFFAOYSA-N
MW632.14 g/mol
LogP4.86
Rot. Bonds8

About N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide

N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide (PubChem CID 174226693) has the molecular formula C33H35ClFN7O3 and a molecular weight of 632.14 g/mol. Its IUPAC name is N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide
PubChem CID174226693
Molecular FormulaC33H35ClFN7O3
Molecular Weight632.14 g/mol
Exact Mass631.25
IUPAC NameN-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide
SMILESCN1CCN(C(CCNC(=O)c2ccccc2O)c2cc(N3CCOc4c3cc(-c3cc(Cl)ccc3F)nc4N)ccn2)CC1
InChIInChI=1S/C33H35ClFN7O3/c1-40-12-14-41(15-13-40)28(9-11-38-33(44)23-4-2-3-5-30(23)43)27-19-22(8-10-37-27)42-16-17-45-31-29(42)20-26(39-32(31)36)24-18-21(34)6-7-25(24)35/h2-8,10,18-20,28,43H,9,11-17H2,1H3,(H2,36,39)(H,38,44)
InChIKeyKRZPOCAOTDTGKK-UHFFFAOYSA-N
XLogP4.86
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.14
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide with MolForge

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Related Compounds

CID 162441326
CID 162441326
CID 162441332
CID 162441332
CID 162441351
CID 162441351
CID 162441357
CID 162441357
CID 162441358
CID 162441358
CID 162441359
CID 162441359
CID 162441373
CID 162441373
CID 162441380
CID 162441380
CID 162441383
CID 162441383
CID 162441394
CID 162441394
CID 162441410
CID 162441410
CID 162441413
CID 162441413

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide (CID 174226693) is N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide is CN1CCN(C(CCNC(=O)c2ccccc2O)c2cc(N3CCOc4c3cc(-c3cc(Cl)ccc3F)nc4N)ccn2)CC1.
What is the InChIKey of N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide?
The InChIKey is KRZPOCAOTDTGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN7O3/c1-40-12-14-41(15-13-40)28(9-11-38-33(44)23-4-2-3-5-30(23)43)27-19-22(8-10-37-27)42-16-17-45-31-29(42)20-26(39-32(31)36)24-18-21(34)6-7-25(24)35/h2-8,10,18-20,28,43H,9,11-17H2,1H3,(H2,36,39)(H,38,44).
What are the key properties of N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide?
N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide has a molecular weight of 632.14 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-amino-7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propyl]-2-hydroxybenzamide is sourced from PubChem (CID 174226693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).