(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

C26H23F3N6O4 — CID 163376776

IUPAC(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
SMILESN#Cc1cc([N+](=O)[O-])c2nc1N1CCC[C@H]1C/C=C\CCC(OCc1ccccc1)(C(F)(F)F)c1nnc-2o1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)25(38-16-17-8-3-1-4-9-17)12-6-2-5-10-19-11-7-13-34(19)22-18(15-30)14-20(35(36)37)21(31-22)23-32-33-24(25)39-23/h1-5,8-9,14,19H,6-7,10-13,16H2/b5-2-/t19-,25?/m1/s1
InChIKeySQHFHVLDTYGHCC-JMWCBJHXSA-N
MW540.50 g/mol
LogP5.59
Rot. Bonds4

About (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

(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 (PubChem CID 163376776) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163376776
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC Name(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
SMILESN#Cc1cc([N+](=O)[O-])c2nc1N1CCC[C@H]1C/C=C\CCC(OCc1ccccc1)(C(F)(F)F)c1nnc-2o1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)25(38-16-17-8-3-1-4-9-17)12-6-2-5-10-19-11-7-13-34(19)22-18(15-30)14-20(35(36)37)21(31-22)23-32-33-24(25)39-23/h1-5,8-9,14,19H,6-7,10-13,16H2/b5-2-/t19-,25?/m1/s1
InChIKeySQHFHVLDTYGHCC-JMWCBJHXSA-N
XLogP5.59
TPSA131.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.59
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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
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
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
methyl (6R,12R)-12,15-dimethyl-6-phenylmethoxy-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-17-carboxylate
CID 163684230
[(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
methyl (6R,9Z,12R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,9,14,16-hexaene-17-carboxylate
CID 162772852

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1cc([N+](=O)[O-])c2nc1N1CCC[C@H]1C/C=C\CCC(OCc1ccccc1)(C(F)(F)F)c1nnc-2o1.
What is the InChIKey of (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?
The InChIKey is SQHFHVLDTYGHCC-JMWCBJHXSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c27-26(28,29)25(38-16-17-8-3-1-4-9-17)12-6-2-5-10-19-11-7-13-34(19)22-18(15-30)14-20(35(36)37)21(31-22)23-32-33-24(25)39-23/h1-5,8-9,14,19H,6-7,10-13,16H2/b5-2-/t19-,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163376776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).