(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C18H15BrN3O+ — CID 164887371

IUPAC(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESBrc1ccc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)cc1
InChIInChI=1S/C18H15BrN3O/c19-13-5-7-14(8-6-13)22-11-21-17(20-22)10-23-16-9-12-3-1-2-4-15(12)18(16)21/h1-8,11,16,18H,9-10H2/q+1/t16-,18+/m1/s1
InChIKeyAMUCCXSVCMFCQS-AEFFLSMTSA-N
MW369.24 g/mol
LogP2.97
Rot. Bonds1

About (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 164887371) has the molecular formula C18H15BrN3O+ and a molecular weight of 369.24 g/mol. Its IUPAC name is (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

Compound Name(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID164887371
Molecular FormulaC18H15BrN3O+
Molecular Weight369.24 g/mol
Exact Mass368.04
IUPAC Name(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESBrc1ccc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)cc1
InChIInChI=1S/C18H15BrN3O/c19-13-5-7-14(8-6-13)22-11-21-17(20-22)10-23-16-9-12-3-1-2-4-15(12)18(16)21/h1-8,11,16,18H,9-10H2/q+1/t16-,18+/m1/s1
InChIKeyAMUCCXSVCMFCQS-AEFFLSMTSA-N
XLogP2.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene with MolForge

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Related Compounds

4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride
CID 164887368
(1S,9R)-4-(4-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 91826652
(1R,9S)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11153108
(9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 135085156
(1S,9R)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 154707906
(1S,9R)-4-(4-methoxyphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 155882781
(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 24759183
(1S,9R)-4-(2-methylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 24759182
(1R,9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
CID 11190533
(1R,9S)-4-methylsulfonyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 102293883
4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 59445850
4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 75144904

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The IUPAC name of (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 164887371) is (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.
What is the SMILES notation for (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The canonical SMILES for (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is Brc1ccc(-n2c[n+]3c(n2)CO[C@@H]2Cc4ccccc4[C@@H]23)cc1.
What is the InChIKey of (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is AMUCCXSVCMFCQS-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H15BrN3O/c19-13-5-7-14(8-6-13)22-11-21-17(20-22)10-23-16-9-12-3-1-2-4-15(12)18(16)21/h1-8,11,16,18H,9-10H2/q+1/t16-,18+/m1/s1.
What are the key properties of (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
(1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 369.24 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 164887371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).