4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide

C52H57FN6O10 — CID 118650568

IUPAC4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide
SMILESCOCCOCCOCCN(CCCC(N)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(NF)c(C(=O)N3CCc4ccccc43)cc2OC)c1
InChIInChI=1S/C52H57FN6O10/c1-63-19-20-67-22-21-66-18-17-57(15-8-13-50(54)60)38-24-34(32-68-48-29-42-40(27-46(48)64-2)52(62)59-39(31-55-42)26-37-10-5-7-12-45(37)59)23-35(25-38)33-69-49-30-43(56-53)41(28-47(49)65-3)51(61)58-16-14-36-9-4-6-11-44(36)58/h4-7,9-12,23-25,27-31,39,56H,8,13-22,26,32-33H2,1-3H3,(H2,54,60)/t39-/m0/s1
InChIKeyNGOUSAVHDXBDCV-KDXMTYKHSA-N
MW945.06 g/mol
LogP7.40
Rot. Bonds24

About 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide

4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide (PubChem CID 118650568) has the molecular formula C52H57FN6O10 and a molecular weight of 945.06 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide.

Molecular Properties

Compound Name4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide
PubChem CID118650568
Molecular FormulaC52H57FN6O10
Molecular Weight945.06 g/mol
Exact Mass944.41
IUPAC Name4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide
SMILESCOCCOCCOCCN(CCCC(N)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(NF)c(C(=O)N3CCc4ccccc43)cc2OC)c1
InChIInChI=1S/C52H57FN6O10/c1-63-19-20-67-22-21-66-18-17-57(15-8-13-50(54)60)38-24-34(32-68-48-29-42-40(27-46(48)64-2)52(62)59-39(31-55-42)26-37-10-5-7-12-45(37)59)23-35(25-38)33-69-49-30-43(56-53)41(28-47(49)65-3)51(61)58-16-14-36-9-4-6-11-44(36)58/h4-7,9-12,23-25,27-31,39,56H,8,13-22,26,32-33H2,1-3H3,(H2,54,60)/t39-/m0/s1
InChIKeyNGOUSAVHDXBDCV-KDXMTYKHSA-N
XLogP7.40
TPSA175.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.06
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?
The IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide (CID 118650568) is 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide.
What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?
The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide is COCCOCCOCCN(CCCC(N)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(NF)c(C(=O)N3CCc4ccccc43)cc2OC)c1.
What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?
The InChIKey is NGOUSAVHDXBDCV-KDXMTYKHSA-N. The full InChI is InChI=1S/C52H57FN6O10/c1-63-19-20-67-22-21-66-18-17-57(15-8-13-50(54)60)38-24-34(32-68-48-29-42-40(27-46(48)64-2)52(62)59-39(31-55-42)26-37-10-5-7-12-45(37)59)23-35(25-38)33-69-49-30-43(56-53)41(28-47(49)65-3)51(61)58-16-14-36-9-4-6-11-44(36)58/h4-7,9-12,23-25,27-31,39,56H,8,13-22,26,32-33H2,1-3H3,(H2,54,60)/t39-/m0/s1.
What are the key properties of 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?
4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide has a molecular weight of 945.06 g/mol, XLogP of 7.40, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-5-(fluoroamino)-2-methoxyphenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide is sourced from PubChem (CID 118650568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).