benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate

C20H21N3O6 — CID 164801963

IUPACbenzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COc3n/c(=N\C(=O)OCc4ccccc4)ccn3[C@@H]2O1
InChIInChI=1S/C20H21N3O6/c1-20(2)28-15-13-11-25-18-21-14(8-9-23(18)17(27-13)16(15)29-20)22-19(24)26-10-12-6-4-3-5-7-12/h3-9,13,15-17H,10-11H2,1-2H3/b22-14-/t13-,15-,16-,17-/m1/s1
InChIKeyIBWIVSCDRFJRKE-ZNXHGXOQSA-N
MW399.40 g/mol
LogP1.93
Rot. Bonds2

About benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate

benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate (PubChem CID 164801963) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate
PubChem CID164801963
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namebenzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COc3n/c(=N\C(=O)OCc4ccccc4)ccn3[C@@H]2O1
InChIInChI=1S/C20H21N3O6/c1-20(2)28-15-13-11-25-18-21-14(8-9-23(18)17(27-13)16(15)29-20)22-19(24)26-10-12-6-4-3-5-7-12/h3-9,13,15-17H,10-11H2,1-2H3/b22-14-/t13-,15-,16-,17-/m1/s1
InChIKeyIBWIVSCDRFJRKE-ZNXHGXOQSA-N
XLogP1.93
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate with MolForge

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Related Compounds

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benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
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1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
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[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
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CID 25421331
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benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
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benzyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]propanoate
CID 67774489

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate (CID 164801963) is benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@H]1COc3n/c(=N\C(=O)OCc4ccccc4)ccn3[C@@H]2O1.
What is the InChIKey of benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate?
The InChIKey is IBWIVSCDRFJRKE-ZNXHGXOQSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-20(2)28-15-13-11-25-18-21-14(8-9-23(18)17(27-13)16(15)29-20)22-19(24)26-10-12-6-4-3-5-7-12/h3-9,13,15-17H,10-11H2,1-2H3/b22-14-/t13-,15-,16-,17-/m1/s1.
What are the key properties of benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate?
benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate has a molecular weight of 399.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,6-diazatetracyclo[8.5.1.02,7.011,15]hexadeca-3,6-dien-5-ylidene]carbamate is sourced from PubChem (CID 164801963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).