(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

C28H28F3N5O4 — CID 175741287

IUPAC(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
SMILESC=C(C)c1cc([N+](=O)[O-])c2nc1N1CCC[C@H]1CC=CCCC(OCc1ccccc1)(C(F)(F)F)c1nnc-2o1
InChIInChI=1S/C28H28F3N5O4/c1-18(2)21-16-22(36(37)38)23-25-33-34-26(40-25)27(28(29,30)31,39-17-19-10-5-3-6-11-19)14-8-4-7-12-20-13-9-15-35(20)24(21)32-23/h3-7,10-11,16,20H,1,8-9,12-15,17H2,2H3/t20-,27?/m1/s1
InChIKeySOWZHZFQVNLEIS-ACVCQEAVSA-N
MW555.56 g/mol
LogP6.76
Rot. Bonds5

About (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

(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 (PubChem CID 175741287) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175741287
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name(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
SMILESC=C(C)c1cc([N+](=O)[O-])c2nc1N1CCC[C@H]1CC=CCCC(OCc1ccccc1)(C(F)(F)F)c1nnc-2o1
InChIInChI=1S/C28H28F3N5O4/c1-18(2)21-16-22(36(37)38)23-25-33-34-26(40-25)27(28(29,30)31,39-17-19-10-5-3-6-11-19)14-8-4-7-12-20-13-9-15-35(20)24(21)32-23/h3-7,10-11,16,20H,1,8-9,12-15,17H2,2H3/t20-,27?/m1/s1
InChIKeySOWZHZFQVNLEIS-ACVCQEAVSA-N
XLogP6.76
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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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
(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
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
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
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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)c1cc([N+](=O)[O-])c2nc1N1CCC[C@H]1CC=CCCC(OCc1ccccc1)(C(F)(F)F)c1nnc-2o1.
What is the InChIKey of (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?
The InChIKey is SOWZHZFQVNLEIS-ACVCQEAVSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-18(2)21-16-22(36(37)38)23-25-33-34-26(40-25)27(28(29,30)31,39-17-19-10-5-3-6-11-19)14-8-4-7-12-20-13-9-15-35(20)24(21)32-23/h3-7,10-11,16,20H,1,8-9,12-15,17H2,2H3/t20-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.56 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175741287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).