(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C13H13ClN2O3 — CID 122560587

IUPAC(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cc(Cl)cc2c1NC(=O)[C@@H]1C[C@@H](O)CN1C2=O
InChIInChI=1S/C13H13ClN2O3/c1-6-2-7(14)3-9-11(6)15-12(18)10-4-8(17)5-16(10)13(9)19/h2-3,8,10,17H,4-5H2,1H3,(H,15,18)/t8-,10+/m1/s1
InChIKeyIXKXLWPQKHUOIN-SCZZXKLOSA-N
MW280.71 g/mol
LogP1.18
Rot. Bonds

About (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 122560587) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID122560587
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cc(Cl)cc2c1NC(=O)[C@@H]1C[C@@H](O)CN1C2=O
InChIInChI=1S/C13H13ClN2O3/c1-6-2-7(14)3-9-11(6)15-12(18)10-4-8(17)5-16(10)13(9)19/h2-3,8,10,17H,4-5H2,1H3,(H,15,18)/t8-,10+/m1/s1
InChIKeyIXKXLWPQKHUOIN-SCZZXKLOSA-N
XLogP1.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Related Compounds

(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 15939165
8-hydroxy-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148288
(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone
CID 101409611
8-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148285
(6aS,8R)-2-butoxy-8-hydroxy-3-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 90433222
9-chloro-7-methyl-3,4,4a,6-tetrahydro-2H-pyrazino[1,2-a]quinoxaline-1,5-dione
CID 84640070
(6R,7aS)-2-(3,5-dichlorophenyl)-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 58840802
5-chloro-7-methyl-3-methylsulfanyl-1,3-dihydroindol-2-one
CID 134996583
(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 10063842
(8R)-8-hydroxy-4-(4-methyl-1,4-diazepan-1-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
CID 10358500
(4S)-4-hydroxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 73440614
N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 162805183

Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 122560587) is (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is Cc1cc(Cl)cc2c1NC(=O)[C@@H]1C[C@@H](O)CN1C2=O.
What is the InChIKey of (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is IXKXLWPQKHUOIN-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-6-2-7(14)3-9-11(6)15-12(18)10-4-8(17)5-16(10)13(9)19/h2-3,8,10,17H,4-5H2,1H3,(H,15,18)/t8-,10+/m1/s1.
What are the key properties of (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 280.71 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 122560587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).