2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

C19H15ClN2O6 — CID 118599756

IUPAC2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H15ClN2O6/c20-11-2-3-14-16(6-11)27-8-12(7-18(24)25)22(14)19(26)10-1-4-15-13(5-10)21-17(23)9-28-15/h1-6,12H,7-9H2,(H,21,23)(H,24,25)/t12-/m0/s1
InChIKeyPGROELHINWWVFN-LBPRGKRZSA-N
MW402.79 g/mol
LogP2.55
Rot. Bonds3

About 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (PubChem CID 118599756) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
PubChem CID118599756
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Name2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H15ClN2O6/c20-11-2-3-14-16(6-11)27-8-12(7-18(24)25)22(14)19(26)10-1-4-15-13(5-10)21-17(23)9-28-15/h1-6,12H,7-9H2,(H,21,23)(H,24,25)/t12-/m0/s1
InChIKeyPGROELHINWWVFN-LBPRGKRZSA-N
XLogP2.55
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (CID 118599756) is 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is O=C(O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The InChIKey is PGROELHINWWVFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c20-11-2-3-14-16(6-11)27-8-12(7-18(24)25)22(14)19(26)10-1-4-15-13(5-10)21-17(23)9-28-15/h1-6,12H,7-9H2,(H,21,23)(H,24,25)/t12-/m0/s1.
What are the key properties of 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid has a molecular weight of 402.79 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is sourced from PubChem (CID 118599756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).