[(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

C22H20Cl2N4O6 — CID 98514610

IUPAC[(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O6/c1-8-15(25)18(30)14-10(7-34-21(26)32)22(33-2)19-13(6-27(22)16(14)17(8)29)28(19)20(31)9-3-4-11(23)12(24)5-9/h3-5,10,13,19H,6-7,25H2,1-2H3,(H2,26,32)/t10-,13-,19+,22-,28?/m1/s1
InChIKeyKKYDDGPWFXRWOX-ZWGXLLDQSA-N
MW507.33 g/mol
LogP1.21
Rot. Bonds4

About [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

[(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 98514610) has the molecular formula C22H20Cl2N4O6 and a molecular weight of 507.33 g/mol. Its IUPAC name is [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID98514610
Molecular FormulaC22H20Cl2N4O6
Molecular Weight507.33 g/mol
Exact Mass506.08
IUPAC Name[(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N4O6/c1-8-15(25)18(30)14-10(7-34-21(26)32)22(33-2)19-13(6-27(22)16(14)17(8)29)28(19)20(31)9-3-4-11(23)12(24)5-9/h3-5,10,13,19H,6-7,25H2,1-2H3,(H2,26,32)/t10-,13-,19+,22-,28?/m1/s1
InChIKeyKKYDDGPWFXRWOX-ZWGXLLDQSA-N
XLogP1.21
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The IUPAC name of [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 98514610) is [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.
What is the SMILES notation for [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The canonical SMILES for [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The InChIKey is KKYDDGPWFXRWOX-ZWGXLLDQSA-N. The full InChI is InChI=1S/C22H20Cl2N4O6/c1-8-15(25)18(30)14-10(7-34-21(26)32)22(33-2)19-13(6-27(22)16(14)17(8)29)28(19)20(31)9-3-4-11(23)12(24)5-9/h3-5,10,13,19H,6-7,25H2,1-2H3,(H2,26,32)/t10-,13-,19+,22-,28?/m1/s1.
What are the key properties of [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate has a molecular weight of 507.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is sourced from PubChem (CID 98514610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).