benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate

C25H29N5O4 — CID 59732005

IUPACbenzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCOCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C25H29N5O4/c31-24-23(27-25(32)34-17-18-4-2-1-3-5-18)14-19-6-7-22-20(15-26-28-22)21(19)16-30(24)9-8-29-10-12-33-13-11-29/h1-7,15,23H,8-14,16-17H2,(H,26,28)(H,27,32)/t23-/m1/s1
InChIKeyACALXESZIPPTDE-HSZRJFAPSA-N
MW463.54 g/mol
LogP2.07
Rot. Bonds6

About benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate

benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate (PubChem CID 59732005) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
PubChem CID59732005
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namebenzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCOCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C25H29N5O4/c31-24-23(27-25(32)34-17-18-4-2-1-3-5-18)14-19-6-7-22-20(15-26-28-22)21(19)16-30(24)9-8-29-10-12-33-13-11-29/h1-7,15,23H,8-14,16-17H2,(H,26,28)(H,27,32)/t23-/m1/s1
InChIKeyACALXESZIPPTDE-HSZRJFAPSA-N
XLogP2.07
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The IUPAC name of benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate (CID 59732005) is benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate is O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCOCC2)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The InChIKey is ACALXESZIPPTDE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N5O4/c31-24-23(27-25(32)34-17-18-4-2-1-3-5-18)14-19-6-7-22-20(15-26-28-22)21(19)16-30(24)9-8-29-10-12-33-13-11-29/h1-7,15,23H,8-14,16-17H2,(H,26,28)(H,27,32)/t23-/m1/s1.
What are the key properties of benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7R)-9-(2-morpholin-4-ylethyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate is sourced from PubChem (CID 59732005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).