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

C27H27ClFN3O6 — CID 165423309

IUPAC(1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESCOc1cc(Cl)cc2cc(C(=O)N3C[C@H]4CC[C@@H](C3)C(=O)NCCCOc3ccc(F)cc3C(=O)N4)oc12
InChIInChI=1S/C27H27ClFN3O6/c1-36-22-11-17(28)9-16-10-23(38-24(16)22)27(35)32-13-15-3-5-19(14-32)31-26(34)20-12-18(29)4-6-21(20)37-8-2-7-30-25(15)33/h4,6,9-12,15,19H,2-3,5,7-8,13-14H2,1H3,(H,30,33)(H,31,34)/t15-,19+/m0/s1
InChIKeyALJOLJJHKNJZAP-HNAYVOBHSA-N
MW543.98 g/mol
LogP3.78
Rot. Bonds2

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

(1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (PubChem CID 165423309) has the molecular formula C27H27ClFN3O6 and a molecular weight of 543.98 g/mol. Its IUPAC name is (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-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)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
PubChem CID165423309
Molecular FormulaC27H27ClFN3O6
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Name(1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESCOc1cc(Cl)cc2cc(C(=O)N3C[C@H]4CC[C@@H](C3)C(=O)NCCCOc3ccc(F)cc3C(=O)N4)oc12
InChIInChI=1S/C27H27ClFN3O6/c1-36-22-11-17(28)9-16-10-23(38-24(16)22)27(35)32-13-15-3-5-19(14-32)31-26(34)20-12-18(29)4-6-21(20)37-8-2-7-30-25(15)33/h4,6,9-12,15,19H,2-3,5,7-8,13-14H2,1H3,(H,30,33)(H,31,34)/t15-,19+/m0/s1
InChIKeyALJOLJJHKNJZAP-HNAYVOBHSA-N
XLogP3.78
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R,16S)-6-fluoro-18-(3-methylbut-2-enyl)-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165427380
(1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165426164
(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165420713
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 157014808
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methanone
CID 154568660
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
(5S)-9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95711013
9-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56886908

Frequently Asked Questions

What is the IUPAC name of (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-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)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (CID 165423309) is (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-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)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-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)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is COc1cc(Cl)cc2cc(C(=O)N3C[C@H]4CC[C@@H](C3)C(=O)NCCCOc3ccc(F)cc3C(=O)N4)oc12.
What is the InChIKey of (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The InChIKey is ALJOLJJHKNJZAP-HNAYVOBHSA-N. The full InChI is InChI=1S/C27H27ClFN3O6/c1-36-22-11-17(28)9-16-10-23(38-24(16)22)27(35)32-13-15-3-5-19(14-32)31-26(34)20-12-18(29)4-6-21(20)37-8-2-7-30-25(15)33/h4,6,9-12,15,19H,2-3,5,7-8,13-14H2,1H3,(H,30,33)(H,31,34)/t15-,19+/m0/s1.
What are the key properties of (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
(1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-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 543.98 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-18-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-6-fluoro-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 165423309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).