(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C43H37N5O8 — CID 126613411

IUPAC(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc([N+](=O)[O-])c1)N=C(C)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C43H37N5O8/c1-24-37-16-28-9-5-7-11-36(28)47(37)43(50)32-18-39(54-3)41(20-34(32)45-24)56-23-26-12-25(13-29(14-26)48(51)52)22-55-40-19-33-31(17-38(40)53-2)42(49)46-30(21-44-33)15-27-8-4-6-10-35(27)46/h4-14,17-20,30,37,44H,15-16,21-23H2,1-3H3/t30-,37-/m0/s1
InChIKeySEKCQHVWDUEFBK-WLFXDIPCSA-N
MW751.80 g/mol
LogP7.44
Rot. Bonds9

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 126613411) has the molecular formula C43H37N5O8 and a molecular weight of 751.80 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID126613411
Molecular FormulaC43H37N5O8
Molecular Weight751.80 g/mol
Exact Mass751.26
IUPAC Name(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc([N+](=O)[O-])c1)N=C(C)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C43H37N5O8/c1-24-37-16-28-9-5-7-11-36(28)47(37)43(50)32-18-39(54-3)41(20-34(32)45-24)56-23-26-12-25(13-29(14-26)48(51)52)22-55-40-19-33-31(17-38(40)53-2)42(49)46-30(21-44-33)15-27-8-4-6-10-35(27)46/h4-14,17-20,30,37,44H,15-16,21-23H2,1-3H3/t30-,37-/m0/s1
InChIKeySEKCQHVWDUEFBK-WLFXDIPCSA-N
XLogP7.44
TPSA145.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

CID 162186385
CID 162186385
(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 146899618
(12aS)-9-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126493349
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779
(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 162289678
4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(5R)-17-methoxy-14-oxo-2,13-diazatetracyclo[13.4.0.03,5.07,12]nonadeca-1(19),2,7,9,11,15,17-heptaen-18-yl]oxymethyl]-N-methylanilino]butanoic acid
CID 134425952
(12aR)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-methylsulfinothioylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 118001051
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589692
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409893
(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 139417654
9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 91564838

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 126613411) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc([N+](=O)[O-])c1)N=C(C)[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is SEKCQHVWDUEFBK-WLFXDIPCSA-N. The full InChI is InChI=1S/C43H37N5O8/c1-24-37-16-28-9-5-7-11-36(28)47(37)43(50)32-18-39(54-3)41(20-34(32)45-24)56-23-26-12-25(13-29(14-26)48(51)52)22-55-40-19-33-31(17-38(40)53-2)42(49)46-30(21-44-33)15-27-8-4-6-10-35(27)46/h4-14,17-20,30,37,44H,15-16,21-23H2,1-3H3/t30-,37-/m0/s1.
What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 751.80 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126613411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).