9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C29H28N2O6 — CID 143013880

IUPAC9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](O)C1CCCN1C2=O
InChIInChI=1S/C29H28N2O6/c1-35-25-14-21-24(15-26(25)36-2)31(28(33)23-12-7-13-30(23)27(21)32)29(34)37-16-22-19-10-5-3-8-17(19)18-9-4-6-11-20(18)22/h3-6,8-11,14-15,22-23,28,33H,7,12-13,16H2,1-2H3/t23?,28-/m0/s1
InChIKeyGTHUYEWVCVQZMI-WOKNPCPGSA-N
MW500.55 g/mol
LogP4.40
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 143013880) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID143013880
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](O)C1CCCN1C2=O
InChIInChI=1S/C29H28N2O6/c1-35-25-14-21-24(15-26(25)36-2)31(28(33)23-12-7-13-30(23)27(21)32)29(34)37-16-22-19-10-5-3-8-17(19)18-9-4-6-11-20(18)22/h3-6,8-11,14-15,22-23,28,33H,7,12-13,16H2,1-2H3/t23?,28-/m0/s1
InChIKeyGTHUYEWVCVQZMI-WOKNPCPGSA-N
XLogP4.40
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

5-[[(6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentanoic acid
CID 101111493
benzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58757589
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
3-[5-[(5-carboxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 172786597
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11103931
prop-2-enyl 3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640086
(6aS)-3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351136
prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11136041
2,2,2-trichloroethyl (6S,6aS)-6-hydroxy-2,4-dimethoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 23574474
3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 175745941
2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 145040803
bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate
CID 58757608

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 143013880) is 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OC)N(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](O)C1CCCN1C2=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is GTHUYEWVCVQZMI-WOKNPCPGSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-35-25-14-21-24(15-26(25)36-2)31(28(33)23-12-7-13-30(23)27(21)32)29(34)37-16-22-19-10-5-3-8-17(19)18-9-4-6-11-20(18)22/h3-6,8-11,14-15,22-23,28,33H,7,12-13,16H2,1-2H3/t23?,28-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (6S)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 143013880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).