(1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione

C20H18F2N2O2S — CID 100896693

IUPAC(1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione
SMILESCOc1cccc2c1O[C@@]13CCC[C@H]1[C@H]2NC(=S)N3c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O2S/c1-25-16-6-2-4-12-17-13-5-3-9-20(13,26-18(12)16)24(19(27)23-17)15-8-7-11(21)10-14(15)22/h2,4,6-8,10,13,17H,3,5,9H2,1H3,(H,23,27)/t13-,17-,20-/m0/s1
InChIKeyDUTMPGAEFIEUCE-ROOHIHILSA-N
MW388.44 g/mol
LogP4.30
Rot. Bonds2

About (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione

(1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione (PubChem CID 100896693) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione.

Molecular Properties

Compound Name(1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione
PubChem CID100896693
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Name(1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione
SMILESCOc1cccc2c1O[C@@]13CCC[C@H]1[C@H]2NC(=S)N3c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N2O2S/c1-25-16-6-2-4-12-17-13-5-3-9-20(13,26-18(12)16)24(19(27)23-17)15-8-7-11(21)10-14(15)22/h2,4,6-8,10,13,17H,3,5,9H2,1H3,(H,23,27)/t13-,17-,20-/m0/s1
InChIKeyDUTMPGAEFIEUCE-ROOHIHILSA-N
XLogP4.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione?
The IUPAC name of (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione (CID 100896693) is (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione.
What is the SMILES notation for (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione?
The canonical SMILES for (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione is COc1cccc2c1O[C@@]13CCC[C@H]1[C@H]2NC(=S)N3c1ccc(F)cc1F.
What is the InChIKey of (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione?
The InChIKey is DUTMPGAEFIEUCE-ROOHIHILSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-25-16-6-2-4-12-17-13-5-3-9-20(13,26-18(12)16)24(19(27)23-17)15-8-7-11(21)10-14(15)22/h2,4,6-8,10,13,17H,3,5,9H2,1H3,(H,23,27)/t13-,17-,20-/m0/s1.
What are the key properties of (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione?
(1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione has a molecular weight of 388.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-14-(2,4-difluorophenyl)-4-methoxy-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3(8),4,6-triene-15-thione is sourced from PubChem (CID 100896693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).