(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide

C25H22ClN3O5 — CID 93319247

IUPAC(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
InChIInChI=1S/C25H22ClN3O5/c1-16(25(32)28-13-17-7-9-27-10-8-17)29-21-11-18(5-6-23(21)34-15-24(29)31)22(30)14-33-20-4-2-3-19(26)12-20/h2-12,16H,13-15H2,1H3,(H,28,32)/t16-/m0/s1
InChIKeyMKZFXWQFVJTAQW-INIZCTEOSA-N
MW479.92 g/mol
LogP3.43
Rot. Bonds8

About (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide

(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 93319247) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
PubChem CID93319247
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
InChIInChI=1S/C25H22ClN3O5/c1-16(25(32)28-13-17-7-9-27-10-8-17)29-21-11-18(5-6-23(21)34-15-24(29)31)22(30)14-33-20-4-2-3-19(26)12-20/h2-12,16H,13-15H2,1H3,(H,28,32)/t16-/m0/s1
InChIKeyMKZFXWQFVJTAQW-INIZCTEOSA-N
XLogP3.43
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 93319247) is (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide is C[C@@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21.
What is the InChIKey of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is MKZFXWQFVJTAQW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-16(25(32)28-13-17-7-9-27-10-8-17)29-21-11-18(5-6-23(21)34-15-24(29)31)22(30)14-33-20-4-2-3-19(26)12-20/h2-12,16H,13-15H2,1H3,(H,28,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 479.92 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 93319247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).