benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate

C25H29N5O3 — CID 59731900

IUPACbenzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C25H29N5O3/c31-24-23(27-25(32)33-17-18-6-2-1-3-7-18)14-19-8-9-22-20(15-26-28-22)21(19)16-30(24)13-12-29-10-4-5-11-29/h1-3,6-9,15,23H,4-5,10-14,16-17H2,(H,26,28)(H,27,32)/t23-/m1/s1
InChIKeyRXGNFMJFRLWOAW-HSZRJFAPSA-N
MW447.54 g/mol
LogP2.84
Rot. Bonds6

About benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate

benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate (PubChem CID 59731900) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
PubChem CID59731900
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Namebenzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
SMILESO=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C25H29N5O3/c31-24-23(27-25(32)33-17-18-6-2-1-3-7-18)14-19-8-9-22-20(15-26-28-22)21(19)16-30(24)13-12-29-10-4-5-11-29/h1-3,6-9,15,23H,4-5,10-14,16-17H2,(H,26,28)(H,27,32)/t23-/m1/s1
InChIKeyRXGNFMJFRLWOAW-HSZRJFAPSA-N
XLogP2.84
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
benzyl N-[(12R)-13-oxo-14-(2-pyrrolidin-1-ylethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
CID 143228228
benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732012
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(7R)-8-oxo-9-(2-piperidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]piperidine-1-carboxamide
CID 11977862
benzyl N-[(10R,12S)-14-(2-morpholin-4-ylethyl)-13-oxo-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-12-yl]carbamate
CID 163994246
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The IUPAC name of benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate (CID 59731900) is benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The canonical SMILES for benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate is O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCCC2)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
The InChIKey is RXGNFMJFRLWOAW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-24-23(27-25(32)33-17-18-6-2-1-3-7-18)14-19-8-9-22-20(15-26-28-22)21(19)16-30(24)13-12-29-10-4-5-11-29/h1-3,6-9,15,23H,4-5,10-14,16-17H2,(H,26,28)(H,27,32)/t23-/m1/s1.
What are the key properties of benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate?
benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7R)-8-oxo-9-(2-pyrrolidin-1-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate is sourced from PubChem (CID 59731900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).