methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate

C25H28N6O4 — CID 42362926

IUPACmethyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)CC1
InChIInChI=1S/C25H28N6O4/c1-34-25(33)20-8-10-29(11-9-20)15-18-2-7-23-21(14-18)16-30(12-13-35-23)24(32)19-3-5-22(6-4-19)31-17-26-27-28-31/h2-7,14,17,20H,8-13,15-16H2,1H3
InChIKeySYRGMXCJAGSADR-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.08
Rot. Bonds5

About methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate

methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate (PubChem CID 42362926) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
PubChem CID42362926
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Namemethyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)CC1
InChIInChI=1S/C25H28N6O4/c1-34-25(33)20-8-10-29(11-9-20)15-18-2-7-23-21(14-18)16-30(12-13-35-23)24(32)19-3-5-22(6-4-19)31-17-26-27-28-31/h2-7,14,17,20H,8-13,15-16H2,1H3
InChIKeySYRGMXCJAGSADR-UHFFFAOYSA-N
XLogP2.08
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate (CID 42362926) is methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)CC1.
What is the InChIKey of methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The InChIKey is SYRGMXCJAGSADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-34-25(33)20-8-10-29(11-9-20)15-18-2-7-23-21(14-18)16-30(12-13-35-23)24(32)19-3-5-22(6-4-19)31-17-26-27-28-31/h2-7,14,17,20H,8-13,15-16H2,1H3.
What are the key properties of methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[4-(tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42362926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).