(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

C25H36N4O4 — CID 135113996

IUPAC(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(C(=O)C2CCOCC2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2
InChIInChI=1S/C25H36N4O4/c30-23-22-17-21(18-27-22)29(25(32)19-7-2-1-3-8-19)14-6-13-28(12-5-4-11-26-23)24(31)20-9-15-33-16-10-20/h1-3,7-8,20-22,27H,4-6,9-18H2,(H,26,30)/t21-,22-/m0/s1
InChIKeyNXFMVRJNSGMRSO-VXKWHMMOSA-N
MW456.59 g/mol
LogP1.41
Rot. Bonds2

About (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (PubChem CID 135113996) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.

Molecular Properties

Compound Name(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
PubChem CID135113996
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(C(=O)C2CCOCC2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2
InChIInChI=1S/C25H36N4O4/c30-23-22-17-21(18-27-22)29(25(32)19-7-2-1-3-8-19)14-6-13-28(12-5-4-11-26-23)24(31)20-9-15-33-16-10-20/h1-3,7-8,20-22,27H,4-6,9-18H2,(H,26,30)/t21-,22-/m0/s1
InChIKeyNXFMVRJNSGMRSO-VXKWHMMOSA-N
XLogP1.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,13S)-2-benzoyl-6-(oxane-4-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-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135112152
(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135100434
(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
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
4-(oxane-4-carbonyl)-1,4-diazepan-2-one
CID 62896279
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135093832
[4-(4-hydroxybenzoyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 36914707
1-benzoyl-4-(morpholine-4-carbonyl)-N-(2-oxopiperidin-3-yl)piperazine-2-carboxamide
CID 73139967
(2S)-1-benzoyl-4-(morpholine-4-carbonyl)-N-[(3R)-2-oxopiperidin-3-yl]piperazine-2-carboxamide
CID 163173098
2-benzoyl-N,N-dimethyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612211

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The IUPAC name of (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (CID 135113996) is (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.
What is the SMILES notation for (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The canonical SMILES for (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is O=C1NCCCCN(C(=O)C2CCOCC2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The InChIKey is NXFMVRJNSGMRSO-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H36N4O4/c30-23-22-17-21(18-27-22)29(25(32)19-7-2-1-3-8-19)14-6-13-28(12-5-4-11-26-23)24(31)20-9-15-33-16-10-20/h1-3,7-8,20-22,27H,4-6,9-18H2,(H,26,30)/t21-,22-/m0/s1.
What are the key properties of (1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one has a molecular weight of 456.59 g/mol, XLogP of 1.41, 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-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is sourced from PubChem (CID 135113996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).