(1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one

C20H19FN2O3 — CID 139216117

IUPAC(1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
SMILESO=C1CCCN1[C@H]1C[C@@H]2N(C(=O)[C@@H]3C[C@H]4C=C[C@@]23O4)c2ccc(F)cc21
InChIInChI=1S/C20H19FN2O3/c21-11-3-4-15-13(8-11)16(22-7-1-2-18(22)24)10-17-20-6-5-12(26-20)9-14(20)19(25)23(15)17/h3-6,8,12,14,16-17H,1-2,7,9-10H2/t12-,14+,16+,17+,20+/m1/s1
InChIKeyDHAIAUGEHXWDHN-OYVJFENOSA-N
MW354.38 g/mol
LogP2.32
Rot. Bonds1

About (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one

(1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one (PubChem CID 139216117) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one.

Molecular Properties

Compound Name(1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
PubChem CID139216117
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
SMILESO=C1CCCN1[C@H]1C[C@@H]2N(C(=O)[C@@H]3C[C@H]4C=C[C@@]23O4)c2ccc(F)cc21
InChIInChI=1S/C20H19FN2O3/c21-11-3-4-15-13(8-11)16(22-7-1-2-18(22)24)10-17-20-6-5-12(26-20)9-14(20)19(25)23(15)17/h3-6,8,12,14,16-17H,1-2,7,9-10H2/t12-,14+,16+,17+,20+/m1/s1
InChIKeyDHAIAUGEHXWDHN-OYVJFENOSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
The IUPAC name of (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one (CID 139216117) is (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one.
What is the SMILES notation for (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
The canonical SMILES for (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one is O=C1CCCN1[C@H]1C[C@@H]2N(C(=O)[C@@H]3C[C@H]4C=C[C@@]23O4)c2ccc(F)cc21.
What is the InChIKey of (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
The InChIKey is DHAIAUGEHXWDHN-OYVJFENOSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-11-3-4-15-13(8-11)16(22-7-1-2-18(22)24)10-17-20-6-5-12(26-20)9-14(20)19(25)23(15)17/h3-6,8,12,14,16-17H,1-2,7,9-10H2/t12-,14+,16+,17+,20+/m1/s1.
What are the key properties of (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
(1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one has a molecular weight of 354.38 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,13R,15S)-7-fluoro-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one is sourced from PubChem (CID 139216117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).