N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide

C19H15F2N3O3 — CID 97265303

IUPACN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1c(F)cccc1F
InChIInChI=1S/C19H15F2N3O3/c20-12-3-1-4-13(21)16(12)18(26)22-10-6-7-14-11(9-10)19(27)24-8-2-5-15(24)17(25)23-14/h1,3-4,6-7,9,15H,2,5,8H2,(H,22,26)(H,23,25)/t15-/m1/s1
InChIKeyPWORLCCHFMVFQK-OAHLLOKOSA-N
MW371.34 g/mol
LogP2.77
Rot. Bonds2

About N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide

N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide (PubChem CID 97265303) has the molecular formula C19H15F2N3O3 and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
PubChem CID97265303
Molecular FormulaC19H15F2N3O3
Molecular Weight371.34 g/mol
Exact Mass371.11
IUPAC NameN-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1c(F)cccc1F
InChIInChI=1S/C19H15F2N3O3/c20-12-3-1-4-13(21)16(12)18(26)22-10-6-7-14-11(9-10)19(27)24-8-2-5-15(24)17(25)23-14/h1,3-4,6-7,9,15H,2,5,8H2,(H,22,26)(H,23,25)/t15-/m1/s1
InChIKeyPWORLCCHFMVFQK-OAHLLOKOSA-N
XLogP2.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide (CID 97265303) is N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide is O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1c(F)cccc1F.
What is the InChIKey of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide?
The InChIKey is PWORLCCHFMVFQK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15F2N3O3/c20-12-3-1-4-13(21)16(12)18(26)22-10-6-7-14-11(9-10)19(27)24-8-2-5-15(24)17(25)23-14/h1,3-4,6-7,9,15H,2,5,8H2,(H,22,26)(H,23,25)/t15-/m1/s1.
What are the key properties of N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide?
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide has a molecular weight of 371.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 97265303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).