tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

C26H29N3O4 — CID 90221121

IUPACtert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCOc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNc2ccccc21
InChIInChI=1S/C26H29N3O4/c1-26(2,3)33-25(31)28-21-15-27-20-11-7-8-12-22(20)29(24(21)30)16-19-18-10-6-5-9-17(18)13-14-23(19)32-4/h5-14,21,27H,15-16H2,1-4H3,(H,28,31)/t21-/m0/s1
InChIKeyOJBUZQFRNTZJAU-NRFANRHFSA-N
MW447.54 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 90221121) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID90221121
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCOc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNc2ccccc21
InChIInChI=1S/C26H29N3O4/c1-26(2,3)33-25(31)28-21-15-27-20-11-7-8-12-22(20)29(24(21)30)16-19-18-10-6-5-9-17(18)13-14-23(19)32-4/h5-14,21,27H,15-16H2,1-4H3,(H,28,31)/t21-/m0/s1
InChIKeyOJBUZQFRNTZJAU-NRFANRHFSA-N
XLogP4.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 90221121) is tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is COc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNc2ccccc21.
What is the InChIKey of tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is OJBUZQFRNTZJAU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-26(2,3)33-25(31)28-21-15-27-20-11-7-8-12-22(20)29(24(21)30)16-19-18-10-6-5-9-17(18)13-14-23(19)32-4/h5-14,21,27H,15-16H2,1-4H3,(H,28,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 90221121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).