4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

C16H16BrClFN7O2 — CID 168735034

IUPAC4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESF[C@@H]1COCC[C@H]1n1nc2c(c1Br)Nc1ncc3c(Cl)nn(c3n1)CCCO2
InChIInChI=1S/C16H16BrClFN7O2/c17-12-11-15(24-26(12)10-2-5-27-7-9(10)19)28-4-1-3-25-14-8(13(18)23-25)6-20-16(21-11)22-14/h6,9-10H,1-5,7H2,(H,20,21,22)/t9-,10-/m1/s1
InChIKeySMGLZGRQFRFNQB-NXEZZACHSA-N
MW472.71 g/mol
LogP3.26
Rot. Bonds1

About 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (PubChem CID 168735034) has the molecular formula C16H16BrClFN7O2 and a molecular weight of 472.71 g/mol. Its IUPAC name is 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.

Molecular Properties

Compound Name4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
PubChem CID168735034
Molecular FormulaC16H16BrClFN7O2
Molecular Weight472.71 g/mol
Exact Mass471.02
IUPAC Name4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESF[C@@H]1COCC[C@H]1n1nc2c(c1Br)Nc1ncc3c(Cl)nn(c3n1)CCCO2
InChIInChI=1S/C16H16BrClFN7O2/c17-12-11-15(24-26(12)10-2-5-27-7-9(10)19)28-4-1-3-25-14-8(13(18)23-25)6-20-16(21-11)22-14/h6,9-10H,1-5,7H2,(H,20,21,22)/t9-,10-/m1/s1
InChIKeySMGLZGRQFRFNQB-NXEZZACHSA-N
XLogP3.26
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The IUPAC name of 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (CID 168735034) is 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.
What is the SMILES notation for 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The canonical SMILES for 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is F[C@@H]1COCC[C@H]1n1nc2c(c1Br)Nc1ncc3c(Cl)nn(c3n1)CCCO2.
What is the InChIKey of 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The InChIKey is SMGLZGRQFRFNQB-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16BrClFN7O2/c17-12-11-15(24-26(12)10-2-5-27-7-9(10)19)28-4-1-3-25-14-8(13(18)23-25)6-20-16(21-11)22-14/h6,9-10H,1-5,7H2,(H,20,21,22)/t9-,10-/m1/s1.
What are the key properties of 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene has a molecular weight of 472.71 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-14-chloro-5-[(3S,4R)-3-fluorooxan-4-yl]-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is sourced from PubChem (CID 168735034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).