(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid

C19H13ClFNO5 — CID 143139640

IUPAC(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid
SMILESO=C(O)c1cn2c3c(cc(Cc4cccc(Cl)c4F)cc3c1=O)O[C@H]2CO
InChIInChI=1S/C19H13ClFNO5/c20-13-3-1-2-10(16(13)21)4-9-5-11-17-14(6-9)27-15(8-23)22(17)7-12(18(11)24)19(25)26/h1-3,5-7,15,23H,4,8H2,(H,25,26)/t15-/m0/s1
InChIKeyPRZSBGYSGZDEML-HNNXBMFYSA-N
MW389.77 g/mol
LogP2.97
Rot. Bonds4

About (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid

(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid (PubChem CID 143139640) has the molecular formula C19H13ClFNO5 and a molecular weight of 389.77 g/mol. Its IUPAC name is (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid
PubChem CID143139640
Molecular FormulaC19H13ClFNO5
Molecular Weight389.77 g/mol
Exact Mass389.05
IUPAC Name(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid
SMILESO=C(O)c1cn2c3c(cc(Cc4cccc(Cl)c4F)cc3c1=O)O[C@H]2CO
InChIInChI=1S/C19H13ClFNO5/c20-13-3-1-2-10(16(13)21)4-9-5-11-17-14(6-9)27-15(8-23)22(17)7-12(18(11)24)19(25)26/h1-3,5-7,15,23H,4,8H2,(H,25,26)/t15-/m0/s1
InChIKeyPRZSBGYSGZDEML-HNNXBMFYSA-N
XLogP2.97
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277149
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334723
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-4-hydroxy-2-methylbutyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 146453500
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-hydroxypentan-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23083929
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxybutan-2-yl]-4-oxo-8-propan-2-yloxyquinoline-3-carboxylic acid
CID 5277120
6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277151
6-[(3-chloro-2-fluorophenyl)methyl]-1-(1-cyclohexyl-2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 23083935
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334626
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid?
The IUPAC name of (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid (CID 143139640) is (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid.
What is the SMILES notation for (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid?
The canonical SMILES for (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid is O=C(O)c1cn2c3c(cc(Cc4cccc(Cl)c4F)cc3c1=O)O[C@H]2CO.
What is the InChIKey of (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid?
The InChIKey is PRZSBGYSGZDEML-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H13ClFNO5/c20-13-3-1-2-10(16(13)21)4-9-5-11-17-14(6-9)27-15(8-23)22(17)7-12(18(11)24)19(25)26/h1-3,5-7,15,23H,4,8H2,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid?
(2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid has a molecular weight of 389.77 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(3-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxylic acid is sourced from PubChem (CID 143139640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).