(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

C28H34N4O4 — CID 135112152

IUPAC(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(C(=O)c2ccc3c(c2)CCO3)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2
InChIInChI=1S/C28H34N4O4/c33-26-24-18-23(19-30-24)32(28(35)20-7-2-1-3-8-20)15-6-14-31(13-5-4-12-29-26)27(34)22-9-10-25-21(17-22)11-16-36-25/h1-3,7-10,17,23-24,30H,4-6,11-16,18-19H2,(H,29,33)/t23-,24-/m0/s1
InChIKeyAMKYOFZEGIYZSK-ZEQRLZLVSA-N
MW490.60 g/mol
LogP2.24
Rot. Bonds2

About (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (PubChem CID 135112152) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.

Molecular Properties

Compound Name(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
PubChem CID135112152
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(C(=O)c2ccc3c(c2)CCO3)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2
InChIInChI=1S/C28H34N4O4/c33-26-24-18-23(19-30-24)32(28(35)20-7-2-1-3-8-20)15-6-14-31(13-5-4-12-29-26)27(34)22-9-10-25-21(17-22)11-16-36-25/h1-3,7-10,17,23-24,30H,4-6,11-16,18-19H2,(H,29,33)/t23-,24-/m0/s1
InChIKeyAMKYOFZEGIYZSK-ZEQRLZLVSA-N
XLogP2.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one with MolForge

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Related Compounds

(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135113996
(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135100434
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride
CID 154917045
[4-(benzenesulfonyl)piperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 110805144
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The IUPAC name of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (CID 135112152) is (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.
What is the SMILES notation for (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The canonical SMILES for (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is O=C1NCCCCN(C(=O)c2ccc3c(c2)CCO3)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The InChIKey is AMKYOFZEGIYZSK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H34N4O4/c33-26-24-18-23(19-30-24)32(28(35)20-7-2-1-3-8-20)15-6-14-31(13-5-4-12-29-26)27(34)22-9-10-25-21(17-22)11-16-36-25/h1-3,7-10,17,23-24,30H,4-6,11-16,18-19H2,(H,29,33)/t23-,24-/m0/s1.
What are the key properties of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one has a molecular weight of 490.60 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is sourced from PubChem (CID 135112152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).