(4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

C23H25N3O3 — CID 25060724

IUPAC(4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)C1CCCCC1N2
InChIInChI=1S/C23H25N3O3/c27-22-19-17(12-24-22)25-16-6-1-2-7-18(16)26(23(28)14-8-9-14)20(19)15-5-3-4-13-10-11-29-21(13)15/h3-5,10-11,14,16,18,20,25H,1-2,6-9,12H2,(H,24,27)/t16?,18?,20-/m1/s1
InChIKeyTVSHSNKUKSHOBV-OUNSHVDWSA-N
MW391.47 g/mol
LogP3.01
Rot. Bonds2

About (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 25060724) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name(4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID25060724
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESO=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)C1CCCCC1N2
InChIInChI=1S/C23H25N3O3/c27-22-19-17(12-24-22)25-16-6-1-2-7-18(16)26(23(28)14-8-9-14)20(19)15-5-3-4-13-10-11-29-21(13)15/h3-5,10-11,14,16,18,20,25H,1-2,6-9,12H2,(H,24,27)/t16?,18?,20-/m1/s1
InChIKeyTVSHSNKUKSHOBV-OUNSHVDWSA-N
XLogP3.01
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 25060724) is (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)C1CCCCC1N2.
What is the InChIKey of (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is TVSHSNKUKSHOBV-OUNSHVDWSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-22-19-17(12-24-22)25-16-6-1-2-7-18(16)26(23(28)14-8-9-14)20(19)15-5-3-4-13-10-11-29-21(13)15/h3-5,10-11,14,16,18,20,25H,1-2,6-9,12H2,(H,24,27)/t16?,18?,20-/m1/s1.
What are the key properties of (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
(4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 391.47 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 25060724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).