benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate

C20H21N3O3 — CID 155543655

IUPACbenzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate
SMILESO=C(N[C@H]1C(=O)Nc2ccccc2C2CCCN21)OCc1ccccc1
InChIInChI=1S/C20H21N3O3/c24-19-18(22-20(25)26-13-14-7-2-1-3-8-14)23-12-6-11-17(23)15-9-4-5-10-16(15)21-19/h1-5,7-10,17-18H,6,11-13H2,(H,21,24)(H,22,25)/t17?,18-/m1/s1
InChIKeySJDRFQMMNORPQD-QRWMCTBCSA-N
MW351.41 g/mol
LogP3.03
Rot. Bonds3

About benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate

benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate (PubChem CID 155543655) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate
PubChem CID155543655
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate
SMILESO=C(N[C@H]1C(=O)Nc2ccccc2C2CCCN21)OCc1ccccc1
InChIInChI=1S/C20H21N3O3/c24-19-18(22-20(25)26-13-14-7-2-1-3-8-14)23-12-6-11-17(23)15-9-4-5-10-16(15)21-19/h1-5,7-10,17-18H,6,11-13H2,(H,21,24)(H,22,25)/t17?,18-/m1/s1
InChIKeySJDRFQMMNORPQD-QRWMCTBCSA-N
XLogP3.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
CID 122187064
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide;hydrochloride
CID 10341022
Benzyl N-[(phenylcarbamoyl)methyl]carbamate
CID 4295669
benzyl N-[(2S)-1-anilino-6-(heptylcarbamoylamino)-1-oxohexan-2-yl]carbamate
CID 121325102
Benzyl {2-[(4-iodo-2-methylphenyl)amino]-2-oxoethyl}carbamate
CID 1521658
benzyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 683902
(S)-benzyl 5-amino-6-(3,4-dihydroquinolin-1(2H)-yl)-6-oxohexylcarbamate
CID 15101668
1-[2-(Ethoxymethyl)phenyl]-3-(1-phenylpyrrolidin-3-yl)urea
CID 56782102
benzyl N-[(2S)-1-(cyanomethylamino)-3-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamate
CID 57387046
benzyl N-[(2S)-1-amino-3-(N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 57387297
[1-methyl-2-oxo-4-(phenylcarbamoyl)-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
CID 134786309
[4-(cyclopentylcarbamoyl)-1-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-7-yl] N-ethylcarbamate
CID 134786650

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate?
The IUPAC name of benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate (CID 155543655) is benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate?
The canonical SMILES for benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate is O=C(N[C@H]1C(=O)Nc2ccccc2C2CCCN21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate?
The InChIKey is SJDRFQMMNORPQD-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19-18(22-20(25)26-13-14-7-2-1-3-8-14)23-12-6-11-17(23)15-9-4-5-10-16(15)21-19/h1-5,7-10,17-18H,6,11-13H2,(H,21,24)(H,22,25)/t17?,18-/m1/s1.
What are the key properties of benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate?
benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5R)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]carbamate is sourced from PubChem (CID 155543655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).