(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

C22H25FN4O4 — CID 165420120

IUPAC(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESO=C1N[C@@H]2CC[C@@H](CN(C(=O)c3cc[nH]c3)C2)C(=O)NCCCOc2ccc(F)cc21
InChIInChI=1S/C22H25FN4O4/c23-16-3-5-19-18(10-16)21(29)26-17-4-2-15(20(28)25-7-1-9-31-19)12-27(13-17)22(30)14-6-8-24-11-14/h3,5-6,8,10-11,15,17,24H,1-2,4,7,9,12-13H2,(H,25,28)(H,26,29)/t15-,17+/m0/s1
InChIKeyIWOXXLICMCSFQW-DOTOQJQBSA-N
MW428.46 g/mol
LogP1.70
Rot. Bonds1

About (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (PubChem CID 165420120) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione.

Molecular Properties

Compound Name(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
PubChem CID165420120
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESO=C1N[C@@H]2CC[C@@H](CN(C(=O)c3cc[nH]c3)C2)C(=O)NCCCOc2ccc(F)cc21
InChIInChI=1S/C22H25FN4O4/c23-16-3-5-19-18(10-16)21(29)26-17-4-2-15(20(28)25-7-1-9-31-19)12-27(13-17)22(30)14-6-8-24-11-14/h3,5-6,8,10-11,15,17,24H,1-2,4,7,9,12-13H2,(H,25,28)(H,26,29)/t15-,17+/m0/s1
InChIKeyIWOXXLICMCSFQW-DOTOQJQBSA-N
XLogP1.70
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The IUPAC name of (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (CID 165420120) is (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione.
What is the SMILES notation for (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The canonical SMILES for (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is O=C1N[C@@H]2CC[C@@H](CN(C(=O)c3cc[nH]c3)C2)C(=O)NCCCOc2ccc(F)cc21.
What is the InChIKey of (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The InChIKey is IWOXXLICMCSFQW-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H25FN4O4/c23-16-3-5-19-18(10-16)21(29)26-17-4-2-15(20(28)25-7-1-9-31-19)12-27(13-17)22(30)14-6-8-24-11-14/h3,5-6,8,10-11,15,17,24H,1-2,4,7,9,12-13H2,(H,25,28)(H,26,29)/t15-,17+/m0/s1.
What are the key properties of (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
(1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione has a molecular weight of 428.46 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-6-fluoro-18-(1H-pyrrole-3-carbonyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is sourced from PubChem (CID 165420120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).