7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one

C40H32ClN8O6+ — CID 23178629

IUPAC7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one
SMILESC[N+]1(C)C(=O)CN=C(c2ccccc2)C2=C1C=CC(N)(Nc1nc(Cl)nc(Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)n1)C2
InChIInChI=1S/C40H31ClN8O6/c1-49(2)30-14-15-39(42,19-26(30)34(43-20-33(49)52)21-6-4-3-5-7-21)48-38-46-36(41)45-37(47-38)44-22-8-11-27-25(16-22)35(53)55-40(27)28-12-9-23(50)17-31(28)54-32-18-24(51)10-13-29(32)40/h3-18H,19-20,42H2,1-2H3,(H3-,44,45,46,47,48,50,51)/p+1
InChIKeyCGIRHJBMQDGLDE-UHFFFAOYSA-O
MW756.20 g/mol
LogP5.63
Rot. Bonds5

About 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one

7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one (PubChem CID 23178629) has the molecular formula C40H32ClN8O6+ and a molecular weight of 756.20 g/mol. Its IUPAC name is 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one.

Molecular Properties

Compound Name7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one
PubChem CID23178629
Molecular FormulaC40H32ClN8O6+
Molecular Weight756.20 g/mol
Exact Mass755.21
IUPAC Name7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one
SMILESC[N+]1(C)C(=O)CN=C(c2ccccc2)C2=C1C=CC(N)(Nc1nc(Cl)nc(Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)n1)C2
InChIInChI=1S/C40H31ClN8O6/c1-49(2)30-14-15-39(42,19-26(30)34(43-20-33(49)52)21-6-4-3-5-7-21)48-38-46-36(41)45-37(47-38)44-22-8-11-27-25(16-22)35(53)55-40(27)28-12-9-23(50)17-31(28)54-32-18-24(51)10-13-29(32)40/h3-18H,19-20,42H2,1-2H3,(H3-,44,45,46,47,48,50,51)/p+1
InChIKeyCGIRHJBMQDGLDE-UHFFFAOYSA-O
XLogP5.63
TPSA194.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.20
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914472
6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 100914473
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 70700350
3',6'-dihydroxy-6-[(4-methoxy-1,3,5-triazin-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54070991
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
2-[4-[[4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]phenyl]-4-[di(propan-2-yl)amino]-2-pyridin-2-ylbutanamide
CID 70473009
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
6-(benzo[f][1,3]benzoxazol-2-ylamino)-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 163681251
6-[[4-[3-[[(4R,4aR,7S,7aR,12bS)-11-chloro-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 57210379
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084

Frequently Asked Questions

What is the IUPAC name of 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one?
The IUPAC name of 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one (CID 23178629) is 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one.
What is the SMILES notation for 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one?
The canonical SMILES for 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one is C[N+]1(C)C(=O)CN=C(c2ccccc2)C2=C1C=CC(N)(Nc1nc(Cl)nc(Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)n1)C2.
What is the InChIKey of 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one?
The InChIKey is CGIRHJBMQDGLDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H31ClN8O6/c1-49(2)30-14-15-39(42,19-26(30)34(43-20-33(49)52)21-6-4-3-5-7-21)48-38-46-36(41)45-37(47-38)44-22-8-11-27-25(16-22)35(53)55-40(27)28-12-9-23(50)17-31(28)54-32-18-24(51)10-13-29(32)40/h3-18H,19-20,42H2,1-2H3,(H3-,44,45,46,47,48,50,51)/p+1.
What are the key properties of 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one?
7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one has a molecular weight of 756.20 g/mol, XLogP of 5.63, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-7-[[4-chloro-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,1-dimethyl-5-phenyl-3,6-dihydro-1,4-benzodiazepin-1-ium-2-one is sourced from PubChem (CID 23178629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).