(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione

C32H32F2N4O5 — CID 138482028

IUPAC(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCOCC3)CCN12
InChIInChI=1S/C32H32F2N4O5/c33-21-6-5-20-26(27(21)34)23-18-43-16-13-35(23)22-4-2-1-3-19(22)28(20)38-25-17-32(9-14-42-15-10-32)8-12-36(25)31(41)29-30(40)24(39)7-11-37(29)38/h1-7,11,23,25,28,40H,8-10,12-18H2/t23?,25-,28-/m1/s1
InChIKeyBCPIINOJYURNLA-FLYGPZDNSA-N
MW590.63 g/mol
LogP3.82
Rot. Bonds1

About (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione

(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione (PubChem CID 138482028) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione
PubChem CID138482028
Molecular FormulaC32H32F2N4O5
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Name(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCOCC3)CCN12
InChIInChI=1S/C32H32F2N4O5/c33-21-6-5-20-26(27(21)34)23-18-43-16-13-35(23)22-4-2-1-3-19(22)28(20)38-25-17-32(9-14-42-15-10-32)8-12-36(25)31(41)29-30(40)24(39)7-11-37(29)38/h1-7,11,23,25,28,40H,8-10,12-18H2/t23?,25-,28-/m1/s1
InChIKeyBCPIINOJYURNLA-FLYGPZDNSA-N
XLogP3.82
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione?
The IUPAC name of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione (CID 138482028) is (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione.
What is the SMILES notation for (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione?
The canonical SMILES for (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCOCC3)CCN12.
What is the InChIKey of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione?
The InChIKey is BCPIINOJYURNLA-FLYGPZDNSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c33-21-6-5-20-26(27(21)34)23-18-43-16-13-35(23)22-4-2-1-3-19(22)28(20)38-25-17-32(9-14-42-15-10-32)8-12-36(25)31(41)29-30(40)24(39)7-11-37(29)38/h1-7,11,23,25,28,40H,8-10,12-18H2/t23?,25-,28-/m1/s1.
What are the key properties of (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione?
(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione has a molecular weight of 590.63 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione is sourced from PubChem (CID 138482028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).