(1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene

C23H21BrN2O2 — CID 25209220

IUPAC(1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene
SMILESCc1nn(-c2ccccc2)c2c1[C@@H]1c3cc(Br)ccc3O[C@@H]3CCC[C@H](O2)[C@H]13
InChIInChI=1S/C23H21BrN2O2/c1-13-20-21-16-12-14(24)10-11-17(16)27-18-8-5-9-19(22(18)21)28-23(20)26(25-13)15-6-3-2-4-7-15/h2-4,6-7,10-12,18-19,21-22H,5,8-9H2,1H3/t18-,19+,21+,22-/m1/s1
InChIKeyFNYHELBTERORII-XMGTWHOFSA-N
MW437.34 g/mol
LogP5.40
Rot. Bonds1

About (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene

(1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene (PubChem CID 25209220) has the molecular formula C23H21BrN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene.

Molecular Properties

Compound Name(1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene
PubChem CID25209220
Molecular FormulaC23H21BrN2O2
Molecular Weight437.34 g/mol
Exact Mass436.08
IUPAC Name(1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene
SMILESCc1nn(-c2ccccc2)c2c1[C@@H]1c3cc(Br)ccc3O[C@@H]3CCC[C@H](O2)[C@H]13
InChIInChI=1S/C23H21BrN2O2/c1-13-20-21-16-12-14(24)10-11-17(16)27-18-8-5-9-19(22(18)21)28-23(20)26(25-13)15-6-3-2-4-7-15/h2-4,6-7,10-12,18-19,21-22H,5,8-9H2,1H3/t18-,19+,21+,22-/m1/s1
InChIKeyFNYHELBTERORII-XMGTWHOFSA-N
XLogP5.40
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene?
The IUPAC name of (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene (CID 25209220) is (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene.
What is the SMILES notation for (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene?
The canonical SMILES for (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene is Cc1nn(-c2ccccc2)c2c1[C@@H]1c3cc(Br)ccc3O[C@@H]3CCC[C@H](O2)[C@H]13.
What is the InChIKey of (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene?
The InChIKey is FNYHELBTERORII-XMGTWHOFSA-N. The full InChI is InChI=1S/C23H21BrN2O2/c1-13-20-21-16-12-14(24)10-11-17(16)27-18-8-5-9-19(22(18)21)28-23(20)26(25-13)15-6-3-2-4-7-15/h2-4,6-7,10-12,18-19,21-22H,5,8-9H2,1H3/t18-,19+,21+,22-/m1/s1.
What are the key properties of (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene?
(1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene has a molecular weight of 437.34 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,12R,20R)-17-bromo-3-methyl-5-phenyl-7,13-dioxa-4,5-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,14(19),15,17-pentaene is sourced from PubChem (CID 25209220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).