(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid

C36H38N4O7 — CID 163340370

IUPAC(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
SMILESO=C1NCCCN(C(=O)Cc2c[nH]c3ccccc23)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc4c3COC4)C[C@H]12.O=CO
InChIInChI=1S/C35H36N4O5.CH2O2/c40-33(17-25-18-37-32-11-2-1-9-27(25)32)38-13-5-12-36-34(41)30-20-39(35(42)28-10-4-7-24-21-43-22-31(24)28)19-29(30)23-6-3-8-26(16-23)44-15-14-38;2-1-3/h1-4,6-11,16,18,29-30,37H,5,12-15,17,19-22H2,(H,36,41);1H,(H,2,3)/t29-,30+;/m1./s1
InChIKeyXMMNPMARYCNIRT-GNSKLVJZSA-N
MW638.72 g/mol
LogP3.72
Rot. Bonds3

About (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid

(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid (PubChem CID 163340370) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid.

Molecular Properties

Compound Name(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
PubChem CID163340370
Molecular FormulaC36H38N4O7
Molecular Weight638.72 g/mol
Exact Mass638.27
IUPAC Name(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
SMILESO=C1NCCCN(C(=O)Cc2c[nH]c3ccccc23)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc4c3COC4)C[C@H]12.O=CO
InChIInChI=1S/C35H36N4O5.CH2O2/c40-33(17-25-18-37-32-11-2-1-9-27(25)32)38-13-5-12-36-34(41)30-20-39(35(42)28-10-4-7-24-21-43-22-31(24)28)19-29(30)23-6-3-8-26(16-23)44-15-14-38;2-1-3/h1-4,6-11,16,18,29-30,37H,5,12-15,17,19-22H2,(H,36,41);1H,(H,2,3)/t29-,30+;/m1./s1
InChIKeyXMMNPMARYCNIRT-GNSKLVJZSA-N
XLogP3.72
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid with MolForge

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Related Compounds

(2S,6R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910552
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155913150
(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155500032
(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155919383
formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 163340931
3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
CID 155911519
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155911329
(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 110202363
(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 171152150
(2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918454
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
3-[2-(azetidin-1-yl)-2-oxoethyl]-1H-quinolin-4-one
CID 166302710

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
The IUPAC name of (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid (CID 163340370) is (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid.
What is the SMILES notation for (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
The canonical SMILES for (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid is O=C1NCCCN(C(=O)Cc2c[nH]c3ccccc23)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc4c3COC4)C[C@H]12.O=CO.
What is the InChIKey of (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
The InChIKey is XMMNPMARYCNIRT-GNSKLVJZSA-N. The full InChI is InChI=1S/C35H36N4O5.CH2O2/c40-33(17-25-18-37-32-11-2-1-9-27(25)32)38-13-5-12-36-34(41)30-20-39(35(42)28-10-4-7-24-21-43-22-31(24)28)19-29(30)23-6-3-8-26(16-23)44-15-14-38;2-1-3/h1-4,6-11,16,18,29-30,37H,5,12-15,17,19-22H2,(H,36,41);1H,(H,2,3)/t29-,30+;/m1./s1.
What are the key properties of (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid has a molecular weight of 638.72 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid is sourced from PubChem (CID 163340370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).