tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

C22H31N3O3 — CID 21201582

IUPACtert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C2/C=C\CCCCC2)c2ccccc2NC1=O
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)24-18-15-25(16-11-7-5-4-6-8-12-16)19-14-10-9-13-17(19)23-20(18)26/h7,9-11,13-14,16,18H,4-6,8,12,15H2,1-3H3,(H,23,26)(H,24,27)/b11-7-
InChIKeyFDMFPVSTVMWSSO-XFFZJAGNSA-N
MW385.51 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 21201582) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
PubChem CID21201582
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C2/C=C\CCCCC2)c2ccccc2NC1=O
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)24-18-15-25(16-11-7-5-4-6-8-12-16)19-14-10-9-13-17(19)23-20(18)26/h7,9-11,13-14,16,18H,4-6,8,12,15H2,1-3H3,(H,23,26)(H,24,27)/b11-7-
InChIKeyFDMFPVSTVMWSSO-XFFZJAGNSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-5-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 59773526
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
CID 21201734
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 118076962
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-[(1S,4R,6R,7Z,14S)-4-(2-naphthalen-2-ylethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59554520
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594
methyl 18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68617496
(1S,6S,7Z,14S,18R)-18-(3,4-dihydro-2H-quinoline-1-carbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 143117402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 21201582) is tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C2/C=C\CCCCC2)c2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is FDMFPVSTVMWSSO-XFFZJAGNSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)28-21(27)24-18-15-25(16-11-7-5-4-6-8-12-16)19-14-10-9-13-17(19)23-20(18)26/h7,9-11,13-14,16,18H,4-6,8,12,15H2,1-3H3,(H,23,26)(H,24,27)/b11-7-.
What are the key properties of tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2Z)-cyclooct-2-en-1-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21201582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).