[2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate

C26H17BrF5N3O2 — CID 134845820

IUPAC[2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate
SMILES[O-]C(c1ccccc1CBr)c1n(-c2c(F)c(F)c(F)c(F)c2F)nc2[n+]1C1c3ccccc3C[C@@H]1OC2
InChIInChI=1S/C26H17BrF5N3O2/c27-10-13-6-2-4-8-15(13)25(36)26-34-17(11-37-16-9-12-5-1-3-7-14(12)23(16)34)33-35(26)24-21(31)19(29)18(28)20(30)22(24)32/h1-8,16,23,25H,9-11H2/t16-,23?,25?/m0/s1
InChIKeyMCZQKMNRNQIMMJ-MQHNZPCDSA-N
MW578.34 g/mol
LogP4.24
Rot. Bonds4

About [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate

[2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate (PubChem CID 134845820) has the molecular formula C26H17BrF5N3O2 and a molecular weight of 578.34 g/mol. Its IUPAC name is [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate.

Molecular Properties

Compound Name[2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate
PubChem CID134845820
Molecular FormulaC26H17BrF5N3O2
Molecular Weight578.34 g/mol
Exact Mass577.04
IUPAC Name[2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate
SMILES[O-]C(c1ccccc1CBr)c1n(-c2c(F)c(F)c(F)c(F)c2F)nc2[n+]1C1c3ccccc3C[C@@H]1OC2
InChIInChI=1S/C26H17BrF5N3O2/c27-10-13-6-2-4-8-15(13)25(36)26-34-17(11-37-16-9-12-5-1-3-7-14(12)23(16)34)33-35(26)24-21(31)19(29)18(28)20(30)22(24)32/h1-8,16,23,25H,9-11H2/t16-,23?,25?/m0/s1
InChIKeyMCZQKMNRNQIMMJ-MQHNZPCDSA-N
XLogP4.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate?
The IUPAC name of [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate (CID 134845820) is [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate.
What is the SMILES notation for [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate?
The canonical SMILES for [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate is [O-]C(c1ccccc1CBr)c1n(-c2c(F)c(F)c(F)c(F)c2F)nc2[n+]1C1c3ccccc3C[C@@H]1OC2.
What is the InChIKey of [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate?
The InChIKey is MCZQKMNRNQIMMJ-MQHNZPCDSA-N. The full InChI is InChI=1S/C26H17BrF5N3O2/c27-10-13-6-2-4-8-15(13)25(36)26-34-17(11-37-16-9-12-5-1-3-7-14(12)23(16)34)33-35(26)24-21(31)19(29)18(28)20(30)22(24)32/h1-8,16,23,25H,9-11H2/t16-,23?,25?/m0/s1.
What are the key properties of [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate?
[2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate has a molecular weight of 578.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)phenyl]-[(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-pentaen-3-yl]methanolate is sourced from PubChem (CID 134845820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).