10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione

C30H28F2N4O4 — CID 138482155

IUPAC10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2C3CCC(CC3)N12
InChIInChI=1S/C30H28F2N4O4/c31-20-10-9-19-24(25(20)32)22-15-40-14-13-33(22)21-4-2-1-3-18(21)26(19)36-29-16-5-7-17(8-6-16)35(29)30(39)27-28(38)23(37)11-12-34(27)36/h1-4,9-12,16-17,22,26,29,38H,5-8,13-15H2/t16?,17?,22?,26-,29?/m1/s1
InChIKeyDFRBEULWMXEYFF-QEVZKIHESA-N
MW546.57 g/mol
LogP3.81
Rot. Bonds1

About 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione

10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione (PubChem CID 138482155) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione.

Molecular Properties

Compound Name10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione
PubChem CID138482155
Molecular FormulaC30H28F2N4O4
Molecular Weight546.57 g/mol
Exact Mass546.21
IUPAC Name10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2C3CCC(CC3)N12
InChIInChI=1S/C30H28F2N4O4/c31-20-10-9-19-24(25(20)32)22-15-40-14-13-33(22)21-4-2-1-3-18(21)26(19)36-29-16-5-7-17(8-6-16)35(29)30(39)27-28(38)23(37)11-12-34(27)36/h1-4,9-12,16-17,22,26,29,38H,5-8,13-15H2/t16?,17?,22?,26-,29?/m1/s1
InChIKeyDFRBEULWMXEYFF-QEVZKIHESA-N
XLogP3.81
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?
The IUPAC name of 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione (CID 138482155) is 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione.
What is the SMILES notation for 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?
The canonical SMILES for 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2C3CCC(CC3)N12.
What is the InChIKey of 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?
The InChIKey is DFRBEULWMXEYFF-QEVZKIHESA-N. The full InChI is InChI=1S/C30H28F2N4O4/c31-20-10-9-19-24(25(20)32)22-15-40-14-13-33(22)21-4-2-1-3-18(21)26(19)36-29-16-5-7-17(8-6-16)35(29)30(39)27-28(38)23(37)11-12-34(27)36/h1-4,9-12,16-17,22,26,29,38H,5-8,13-15H2/t16?,17?,22?,26-,29?/m1/s1.
What are the key properties of 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?
10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione has a molecular weight of 546.57 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(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]-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione is sourced from PubChem (CID 138482155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).