(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-5,3'-oxetane]-9,12-dione

C30H28F2N4O5 — CID 138482026

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-5,3'-oxetane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)COC3
InChIInChI=1S/C30H28F2N4O5/c31-19-6-5-18-24(25(19)32)21-14-40-12-11-33(21)20-4-2-1-3-17(20)26(18)36-23-13-30(15-41-16-30)8-10-34(23)29(39)27-28(38)22(37)7-9-35(27)36/h1-7,9,21,23,26,38H,8,10-16H2/t21?,23-,26-/m1/s1
InChIKeyIDNUIJMLBAMBDK-MMZZDGEESA-N
MW562.57 g/mol
LogP3.04
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-5,3'-oxetane]-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-5,3'-oxetane]-9,12-dione (PubChem CID 138482026) has the molecular formula C30H28F2N4O5 and a molecular weight of 562.57 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-5,3'-oxetane]-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-5,3'-oxetane]-9,12-dione
PubChem CID138482026
Molecular FormulaC30H28F2N4O5
Molecular Weight562.57 g/mol
Exact Mass562.20
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-5,3'-oxetane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)COC3
InChIInChI=1S/C30H28F2N4O5/c31-19-6-5-18-24(25(19)32)21-14-40-12-11-33(21)20-4-2-1-3-17(20)26(18)36-23-13-30(15-41-16-30)8-10-34(23)29(39)27-28(38)22(37)7-9-35(27)36/h1-7,9,21,23,26,38H,8,10-16H2/t21?,23-,26-/m1/s1
InChIKeyIDNUIJMLBAMBDK-MMZZDGEESA-N
XLogP3.04
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.04
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-5,3'-oxetane]-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-5,3'-oxetane]-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-5,3'-oxetane]-9,12-dione (CID 138482026) 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-5,3'-oxetane]-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-5,3'-oxetane]-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-5,3'-oxetane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)COC3.
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-5,3'-oxetane]-9,12-dione?
The InChIKey is IDNUIJMLBAMBDK-MMZZDGEESA-N. The full InChI is InChI=1S/C30H28F2N4O5/c31-19-6-5-18-24(25(19)32)21-14-40-12-11-33(21)20-4-2-1-3-17(20)26(18)36-23-13-30(15-41-16-30)8-10-34(23)29(39)27-28(38)22(37)7-9-35(27)36/h1-7,9,21,23,26,38H,8,10-16H2/t21?,23-,26-/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-5,3'-oxetane]-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-5,3'-oxetane]-9,12-dione has a molecular weight of 562.57 g/mol, XLogP of 3.04, 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-5,3'-oxetane]-9,12-dione is sourced from PubChem (CID 138482026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).