(2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene

C22H18BrNO2 — CID 134952284

IUPAC(2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene
SMILESBrc1cc2c3c(c1)[C@@H](c1ccco1)[C@@H]1COc4ccccc4[C@H]1N3CC2
InChIInChI=1S/C22H18BrNO2/c23-14-10-13-7-8-24-21(13)16(11-14)20(19-6-3-9-25-19)17-12-26-18-5-2-1-4-15(18)22(17)24/h1-6,9-11,17,20,22H,7-8,12H2/t17-,20+,22+/m0/s1
InChIKeyVJMPVUGTVDBARC-UCNVEGJOSA-N
MW408.30 g/mol
LogP5.30
Rot. Bonds1

About (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene

(2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene (PubChem CID 134952284) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene.

Molecular Properties

Compound Name(2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene
PubChem CID134952284
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC Name(2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene
SMILESBrc1cc2c3c(c1)[C@@H](c1ccco1)[C@@H]1COc4ccccc4[C@H]1N3CC2
InChIInChI=1S/C22H18BrNO2/c23-14-10-13-7-8-24-21(13)16(11-14)20(19-6-3-9-25-19)17-12-26-18-5-2-1-4-15(18)22(17)24/h1-6,9-11,17,20,22H,7-8,12H2/t17-,20+,22+/m0/s1
InChIKeyVJMPVUGTVDBARC-UCNVEGJOSA-N
XLogP5.30
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene?
The IUPAC name of (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene (CID 134952284) is (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene.
What is the SMILES notation for (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene?
The canonical SMILES for (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene is Brc1cc2c3c(c1)[C@@H](c1ccco1)[C@@H]1COc4ccccc4[C@H]1N3CC2.
What is the InChIKey of (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene?
The InChIKey is VJMPVUGTVDBARC-UCNVEGJOSA-N. The full InChI is InChI=1S/C22H18BrNO2/c23-14-10-13-7-8-24-21(13)16(11-14)20(19-6-3-9-25-19)17-12-26-18-5-2-1-4-15(18)22(17)24/h1-6,9-11,17,20,22H,7-8,12H2/t17-,20+,22+/m0/s1.
What are the key properties of (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene?
(2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene has a molecular weight of 408.30 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S,12S)-15-bromo-12-(furan-2-yl)-9-oxa-1-azapentacyclo[11.6.1.02,11.03,8.017,20]icosa-3,5,7,13,15,17(20)-hexaene is sourced from PubChem (CID 134952284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).