(1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

C20H19FN2O5 — CID 139216124

IUPAC(1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
SMILESCC(=O)N(C)[C@H]1C[C@@H]2N(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@]23O4)c2ccc(F)cc21
InChIInChI=1S/C20H19FN2O5/c1-9(24)22(2)13-8-15-20-6-5-14(28-20)16(19(26)27)17(20)18(25)23(15)12-4-3-10(21)7-11(12)13/h3-7,13-17H,8H2,1-2H3,(H,26,27)/t13-,14-,15-,16-,17+,20-/m0/s1
InChIKeyNVMFCQLIGDIYCA-UIOXSIJVSA-N
MW386.38 g/mol
LogP1.49
Rot. Bonds2

About (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid

(1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid (PubChem CID 139216124) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
PubChem CID139216124
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Name(1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
SMILESCC(=O)N(C)[C@H]1C[C@@H]2N(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@]23O4)c2ccc(F)cc21
InChIInChI=1S/C20H19FN2O5/c1-9(24)22(2)13-8-15-20-6-5-14(28-20)16(19(26)27)17(20)18(25)23(15)12-4-3-10(21)7-11(12)13/h3-7,13-17H,8H2,1-2H3,(H,26,27)/t13-,14-,15-,16-,17+,20-/m0/s1
InChIKeyNVMFCQLIGDIYCA-UIOXSIJVSA-N
XLogP1.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The IUPAC name of (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid (CID 139216124) is (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The canonical SMILES for (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid is CC(=O)N(C)[C@H]1C[C@@H]2N(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@]23O4)c2ccc(F)cc21.
What is the InChIKey of (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
The InChIKey is NVMFCQLIGDIYCA-UIOXSIJVSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-9(24)22(2)13-8-15-20-6-5-14(28-20)16(19(26)27)17(20)18(25)23(15)12-4-3-10(21)7-11(12)13/h3-7,13-17H,8H2,1-2H3,(H,26,27)/t13-,14-,15-,16-,17+,20-/m0/s1.
What are the key properties of (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid?
(1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,13S,14R,15S)-4-[acetyl(methyl)amino]-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 139216124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).