2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one

C21H16ClN7O2 — CID 162696658

IUPAC2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESO=C1c2nn(Cc3ccccc3)c(Cl)c2CN1[C@H]1COc2ccccc2-n2nnnc21
InChIInChI=1S/C21H16ClN7O2/c22-19-14-11-27(21(30)18(14)24-28(19)10-13-6-2-1-3-7-13)16-12-31-17-9-5-4-8-15(17)29-20(16)23-25-26-29/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyVMQNNFLORSNRAJ-INIZCTEOSA-N
MW433.86 g/mol
LogP2.65
Rot. Bonds3

About 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one

2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 162696658) has the molecular formula C21H16ClN7O2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID162696658
Molecular FormulaC21H16ClN7O2
Molecular Weight433.86 g/mol
Exact Mass433.11
IUPAC Name2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESO=C1c2nn(Cc3ccccc3)c(Cl)c2CN1[C@H]1COc2ccccc2-n2nnnc21
InChIInChI=1S/C21H16ClN7O2/c22-19-14-11-27(21(30)18(14)24-28(19)10-13-6-2-1-3-7-13)16-12-31-17-9-5-4-8-15(17)29-20(16)23-25-26-29/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyVMQNNFLORSNRAJ-INIZCTEOSA-N
XLogP2.65
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 162696658) is 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one is O=C1c2nn(Cc3ccccc3)c(Cl)c2CN1[C@H]1COc2ccccc2-n2nnnc21.
What is the InChIKey of 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is VMQNNFLORSNRAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClN7O2/c22-19-14-11-27(21(30)18(14)24-28(19)10-13-6-2-1-3-7-13)16-12-31-17-9-5-4-8-15(17)29-20(16)23-25-26-29/h1-9,16H,10-12H2/t16-/m0/s1.
What are the key properties of 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one?
2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 433.86 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-chloro-5-[(4R)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 162696658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).