CID 58473106

C43H36F2N4O8 — CID 58473106

IUPAC—
SMILES[CH]OC(=O)N1c2cc(OCCCOc3cc4c(cc3C)C(=O)N3C=C(c5ccc(F)cc5)C[C@H]3C=N4)c(OC)cc2C(=O)N2C=C(c3ccc(F)cc3)C[C@H]2[C@@H]1O
InChIInChI=1S/C43H36F2N4O8/c1-24-15-32-34(46-21-31-16-27(22-47(31)40(32)50)25-5-9-29(44)10-6-25)19-37(24)56-13-4-14-57-39-20-35-33(18-38(39)54-2)41(51)48-23-28(26-7-11-30(45)12-8-26)17-36(48)42(52)49(35)43(53)55-3/h3,5-12,15,18-23,31,36,42,52H,4,13-14,16-17H2,1-2H3/t31-,36-,42-/m0/s1
InChIKeyFJKFEKBQOUPMBP-BFUHBQBKSA-N
MW774.78 g/mol
LogP7.30
Rot. Bonds9

About CID 58473106

CID 58473106 (PubChem CID 58473106) has the molecular formula C43H36F2N4O8 and a molecular weight of 774.78 g/mol.

Molecular Properties

Compound NameCID 58473106
PubChem CID58473106
Molecular FormulaC43H36F2N4O8
Molecular Weight774.78 g/mol
Exact Mass774.25
IUPAC Name—
SMILES[CH]OC(=O)N1c2cc(OCCCOc3cc4c(cc3C)C(=O)N3C=C(c5ccc(F)cc5)C[C@H]3C=N4)c(OC)cc2C(=O)N2C=C(c3ccc(F)cc3)C[C@H]2[C@@H]1O
InChIInChI=1S/C43H36F2N4O8/c1-24-15-32-34(46-21-31-16-27(22-47(31)40(32)50)25-5-9-29(44)10-6-25)19-37(24)56-13-4-14-57-39-20-35-33(18-38(39)54-2)41(51)48-23-28(26-7-11-30(45)12-8-26)17-36(48)42(52)49(35)43(53)55-3/h3,5-12,15,18-23,31,36,42,52H,4,13-14,16-17H2,1-2H3/t31-,36-,42-/m0/s1
InChIKeyFJKFEKBQOUPMBP-BFUHBQBKSA-N
XLogP7.30
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 134507162
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 121323616
(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 89398338
CID 88898751
CID 88898751
(6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 118391303
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557
[4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157086682
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(methylaminomethyl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoic acid
CID 122596461
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 121323618
N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide
CID 129155455
(6aS)-2-methoxy-3-(3-methoxypropoxy)-8-[4-(4-methylpiperazin-1-yl)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123780769

Frequently Asked Questions

What is the IUPAC name of CID 58473106?
The IUPAC name of CID 58473106 (CID 58473106) is not available.
What is the SMILES notation for CID 58473106?
The canonical SMILES for CID 58473106 is [CH]OC(=O)N1c2cc(OCCCOc3cc4c(cc3C)C(=O)N3C=C(c5ccc(F)cc5)C[C@H]3C=N4)c(OC)cc2C(=O)N2C=C(c3ccc(F)cc3)C[C@H]2[C@@H]1O.
What is the InChIKey of CID 58473106?
The InChIKey is FJKFEKBQOUPMBP-BFUHBQBKSA-N. The full InChI is InChI=1S/C43H36F2N4O8/c1-24-15-32-34(46-21-31-16-27(22-47(31)40(32)50)25-5-9-29(44)10-6-25)19-37(24)56-13-4-14-57-39-20-35-33(18-38(39)54-2)41(51)48-23-28(26-7-11-30(45)12-8-26)17-36(48)42(52)49(35)43(53)55-3/h3,5-12,15,18-23,31,36,42,52H,4,13-14,16-17H2,1-2H3/t31-,36-,42-/m0/s1.
What are the key properties of CID 58473106?
CID 58473106 has a molecular weight of 774.78 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58473106 is sourced from PubChem (CID 58473106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).