(8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C25H20N5O5- — CID 172975462

IUPAC(8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(-c2cccc(N([O-])O)c2)o1
InChIInChI=1S/C25H20N5O5/c31-24-14-29(26-12-17-8-9-23(35-17)15-4-3-5-16(10-15)30(33)34)25(32)22-11-19-18-6-1-2-7-20(18)27-21(19)13-28(22)24/h1-10,12,22,27,33H,11,13-14H2/q-1/b26-12+/t22-/m0/s1
InChIKeyPWRFFGVYPUGZOP-ORMFSKTFSA-N
MW470.47 g/mol
LogP3.25
Rot. Bonds4

About (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 172975462) has the molecular formula C25H20N5O5- and a molecular weight of 470.47 g/mol. Its IUPAC name is (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID172975462
Molecular FormulaC25H20N5O5-
Molecular Weight470.47 g/mol
Exact Mass470.15
IUPAC Name(8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(-c2cccc(N([O-])O)c2)o1
InChIInChI=1S/C25H20N5O5/c31-24-14-29(26-12-17-8-9-23(35-17)15-4-3-5-16(10-15)30(33)34)25(32)22-11-19-18-6-1-2-7-20(18)27-21(19)13-28(22)24/h1-10,12,22,27,33H,11,13-14H2/q-1/b26-12+/t22-/m0/s1
InChIKeyPWRFFGVYPUGZOP-ORMFSKTFSA-N
XLogP3.25
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8R)-6-[(E)-(5-methylfuran-2-yl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876032
(8S)-6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939791
6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4269323
(8S)-6-[(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939793
(8S)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6564072
6-[(4-bromophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758915
(8S)-6-[(Z)-pyridin-4-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568232
6-(thiophen-2-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3730269
(8R)-6-[(Z)-(4-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568476
4-[(E)-[(8R)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]iminomethyl]-N-hydroxybenzeneamine oxide
CID 172975492
(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876049

Frequently Asked Questions

What is the IUPAC name of (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 172975462) is (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(-c2cccc(N([O-])O)c2)o1.
What is the InChIKey of (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is PWRFFGVYPUGZOP-ORMFSKTFSA-N. The full InChI is InChI=1S/C25H20N5O5/c31-24-14-29(26-12-17-8-9-23(35-17)15-4-3-5-16(10-15)30(33)34)25(32)22-11-19-18-6-1-2-7-20(18)27-21(19)13-28(22)24/h1-10,12,22,27,33H,11,13-14H2/q-1/b26-12+/t22-/m0/s1.
What are the key properties of (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 470.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-[(E)-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 172975462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).