2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide

C19H17ClN4O4 — CID 155552723

IUPAC2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide
SMILESNC(=O)C[C@H]1CNc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H17ClN4O4/c20-11-2-3-15-13(6-11)22-8-12(7-17(21)25)24(15)19(27)10-1-4-16-14(5-10)23-18(26)9-28-16/h1-6,12,22H,7-9H2,(H2,21,25)(H,23,26)/t12-/m0/s1
InChIKeyIMTXAMMYSYUYSB-LBPRGKRZSA-N
MW400.82 g/mol
LogP1.99
Rot. Bonds3

About 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide

2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide (PubChem CID 155552723) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide
PubChem CID155552723
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide
SMILESNC(=O)C[C@H]1CNc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H17ClN4O4/c20-11-2-3-15-13(6-11)22-8-12(7-17(21)25)24(15)19(27)10-1-4-16-14(5-10)23-18(26)9-28-16/h1-6,12,22H,7-9H2,(H2,21,25)(H,23,26)/t12-/m0/s1
InChIKeyIMTXAMMYSYUYSB-LBPRGKRZSA-N
XLogP1.99
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide?
The IUPAC name of 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide (CID 155552723) is 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide?
The canonical SMILES for 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide is NC(=O)C[C@H]1CNc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide?
The InChIKey is IMTXAMMYSYUYSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-11-2-3-15-13(6-11)22-8-12(7-17(21)25)24(15)19(27)10-1-4-16-14(5-10)23-18(26)9-28-16/h1-6,12,22H,7-9H2,(H2,21,25)(H,23,26)/t12-/m0/s1.
What are the key properties of 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide?
2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide has a molecular weight of 400.82 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-chloro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinoxalin-2-yl]acetamide is sourced from PubChem (CID 155552723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).