[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid

C18H25N3O5 — CID 67320337

IUPAC[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid
SMILESCC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](NC(=O)O)C(=O)N1
InChIInChI=1S/C18H25N3O5/c1-11(2)15-10-26-8-7-16(22)19-13-5-3-12(4-6-13)9-14(17(23)20-15)21-18(24)25/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m1/s1
InChIKeyQAAAPDUWMUDCBR-HUUCEWRRSA-N
MW363.41 g/mol
LogP1.36
Rot. Bonds2

About [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid

[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid (PubChem CID 67320337) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid.

Molecular Properties

Compound Name[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid
PubChem CID67320337
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid
SMILESCC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](NC(=O)O)C(=O)N1
InChIInChI=1S/C18H25N3O5/c1-11(2)15-10-26-8-7-16(22)19-13-5-3-12(4-6-13)9-14(17(23)20-15)21-18(24)25/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m1/s1
InChIKeyQAAAPDUWMUDCBR-HUUCEWRRSA-N
XLogP1.36
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid?
The IUPAC name of [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid (CID 67320337) is [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid.
What is the SMILES notation for [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid?
The canonical SMILES for [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid is CC(C)[C@H]1COCCC(=O)Nc2ccc(cc2)C[C@@H](NC(=O)O)C(=O)N1.
What is the InChIKey of [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid?
The InChIKey is QAAAPDUWMUDCBR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11(2)15-10-26-8-7-16(22)19-13-5-3-12(4-6-13)9-14(17(23)20-15)21-18(24)25/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m1/s1.
What are the key properties of [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid?
[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid has a molecular weight of 363.41 g/mol, XLogP of 1.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid is sourced from PubChem (CID 67320337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).