(12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene

C26H23F6N5O5 — CID 175741258

IUPAC(12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H]1COCCN21
InChIInChI=1S/C26H23F6N5O5/c27-25(28,29)18-13-19(37(38)39)20-22-34-35-23(42-22)24(26(30,31)32,41-14-16-7-3-1-4-8-16)10-6-2-5-9-17-15-40-12-11-36(17)21(18)33-20/h1-5,7-8,13,17H,6,9-12,14-15H2/t17-,24?/m1/s1
InChIKeyLHOWAFMYTRDKHN-BPNWFJGMSA-N
MW599.49 g/mol
LogP5.98
Rot. Bonds4

About (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene

(12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene (PubChem CID 175741258) has the molecular formula C26H23F6N5O5 and a molecular weight of 599.49 g/mol. Its IUPAC name is (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene.

Molecular Properties

Compound Name(12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene
PubChem CID175741258
Molecular FormulaC26H23F6N5O5
Molecular Weight599.49 g/mol
Exact Mass599.16
IUPAC Name(12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H]1COCCN21
InChIInChI=1S/C26H23F6N5O5/c27-25(28,29)18-13-19(37(38)39)20-22-34-35-23(42-22)24(26(30,31)32,41-14-16-7-3-1-4-8-16)10-6-2-5-9-17-15-40-12-11-36(17)21(18)33-20/h1-5,7-8,13,17H,6,9-12,14-15H2/t17-,24?/m1/s1
InChIKeyLHOWAFMYTRDKHN-BPNWFJGMSA-N
XLogP5.98
TPSA116.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene?
The IUPAC name of (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene (CID 175741258) is (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene.
What is the SMILES notation for (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene?
The canonical SMILES for (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene is O=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H]1COCCN21.
What is the InChIKey of (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene?
The InChIKey is LHOWAFMYTRDKHN-BPNWFJGMSA-N. The full InChI is InChI=1S/C26H23F6N5O5/c27-25(28,29)18-13-19(37(38)39)20-22-34-35-23(42-22)24(26(30,31)32,41-14-16-7-3-1-4-8-16)10-6-2-5-9-17-15-40-12-11-36(17)21(18)33-20/h1-5,7-8,13,17H,6,9-12,14-15H2/t17-,24?/m1/s1.
What are the key properties of (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene?
(12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene has a molecular weight of 599.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-21-nitro-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaene is sourced from PubChem (CID 175741258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).