20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene

C25H23F6N5O5 — CID 175883500

IUPAC20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCCOCC1CCCN21
InChIInChI=1S/C25H23F6N5O5/c26-24(27,28)17-12-18(36(37)38)19-21-33-34-22(41-21)23(25(29,30)31,40-13-15-6-2-1-3-7-15)9-5-11-39-14-16-8-4-10-35(16)20(17)32-19/h1-3,6-7,12,16H,4-5,8-11,13-14H2
InChIKeyROVQMLIBLAXPPX-UHFFFAOYSA-N
MW587.48 g/mol
LogP5.81
Rot. Bonds4

About 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene

20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene (PubChem CID 175883500) has the molecular formula C25H23F6N5O5 and a molecular weight of 587.48 g/mol. Its IUPAC name is 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene.

Molecular Properties

Compound Name20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene
PubChem CID175883500
Molecular FormulaC25H23F6N5O5
Molecular Weight587.48 g/mol
Exact Mass587.16
IUPAC Name20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCCOCC1CCCN21
InChIInChI=1S/C25H23F6N5O5/c26-24(27,28)17-12-18(36(37)38)19-21-33-34-22(41-21)23(25(29,30)31,40-13-15-6-2-1-3-7-15)9-5-11-39-14-16-8-4-10-35(16)20(17)32-19/h1-3,6-7,12,16H,4-5,8-11,13-14H2
InChIKeyROVQMLIBLAXPPX-UHFFFAOYSA-N
XLogP5.81
TPSA116.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene with MolForge

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Related Compounds

(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
(12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene
CID 175741235
(12S)-18-methyl-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene
CID 175741273
(9Z,12S)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene-18-carbonitrile
CID 163376776
(12S)-20-nitro-6-phenylmethoxy-18-prop-1-en-2-yl-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene
CID 175741287
18-(cyclohexen-1-yl)-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,9,17(21),18-hexaene
CID 175883563
10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene
CID 163377311
(6R,9Z)-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12,1'-cyclohexane]
CID 163377005
(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
CID 163376960
[(6R,8Z)-12,12-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-10-yl] acetate
CID 169221883
tert-butyl N-[(9Z,12R)-16-oxo-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-hexaen-21-yl]carbamate
CID 163377304
tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169136779

Frequently Asked Questions

What is the IUPAC name of 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene?
The IUPAC name of 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene (CID 175883500) is 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene.
What is the SMILES notation for 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene?
The canonical SMILES for 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene is O=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCCOCC1CCCN21.
What is the InChIKey of 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene?
The InChIKey is ROVQMLIBLAXPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O5/c26-24(27,28)17-12-18(36(37)38)19-21-33-34-22(41-21)23(25(29,30)31,40-13-15-6-2-1-3-7-15)9-5-11-39-14-16-8-4-10-35(16)20(17)32-19/h1-3,6-7,12,16H,4-5,8-11,13-14H2.
What are the key properties of 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene?
20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene has a molecular weight of 587.48 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-nitro-6-phenylmethoxy-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaene is sourced from PubChem (CID 175883500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).