N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

C24H22FN5O3 — CID 91903493

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
SMILESCc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C24H22FN5O3/c1-13-17(22(29-28-13)14-4-6-15(25)7-5-14)12-21(31)26-16-8-9-19-18(11-16)24(33)30-10-2-3-20(30)23(32)27-19/h4-9,11,20H,2-3,10,12H2,1H3,(H,26,31)(H,27,32)(H,28,29)/t20-/m0/s1
InChIKeyJBOGQXYXHQFITF-FQEVSTJZSA-N
MW447.47 g/mol
LogP3.26
Rot. Bonds4

About N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide (PubChem CID 91903493) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
PubChem CID91903493
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
SMILESCc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C24H22FN5O3/c1-13-17(22(29-28-13)14-4-6-15(25)7-5-14)12-21(31)26-16-8-9-19-18(11-16)24(33)30-10-2-3-20(30)23(32)27-19/h4-9,11,20H,2-3,10,12H2,1H3,(H,26,31)(H,27,32)(H,28,29)/t20-/m0/s1
InChIKeyJBOGQXYXHQFITF-FQEVSTJZSA-N
XLogP3.26
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide (CID 91903493) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide is Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
The InChIKey is JBOGQXYXHQFITF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-13-17(22(29-28-13)14-4-6-15(25)7-5-14)12-21(31)26-16-8-9-19-18(11-16)24(33)30-10-2-3-20(30)23(32)27-19/h4-9,11,20H,2-3,10,12H2,1H3,(H,26,31)(H,27,32)(H,28,29)/t20-/m0/s1.
What are the key properties of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide has a molecular weight of 447.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide is sourced from PubChem (CID 91903493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).