3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide

C21H23ClFN3O4 — CID 162849927

IUPAC3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23ClFN3O4/c22-14-7-12(3-4-15(14)23)19(27)24-16-5-6-25-18(16)21(29)26-9-13(8-17(26)20(25)28)30-10-11-1-2-11/h3-4,7,11,13,16-18H,1-2,5-6,8-10H2,(H,24,27)/t13-,16-,17+,18+/m1/s1
InChIKeyQTVMGSCXPGYHNL-ZSGPHXLJSA-N
MW435.88 g/mol
LogP1.59
Rot. Bonds5

About 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide

3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide (PubChem CID 162849927) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
PubChem CID162849927
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H23ClFN3O4/c22-14-7-12(3-4-15(14)23)19(27)24-16-5-6-25-18(16)21(29)26-9-13(8-17(26)20(25)28)30-10-11-1-2-11/h3-4,7,11,13,16-18H,1-2,5-6,8-10H2,(H,24,27)/t13-,16-,17+,18+/m1/s1
InChIKeyQTVMGSCXPGYHNL-ZSGPHXLJSA-N
XLogP1.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide (CID 162849927) is 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide is O=C(N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide?
The InChIKey is QTVMGSCXPGYHNL-ZSGPHXLJSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c22-14-7-12(3-4-15(14)23)19(27)24-16-5-6-25-18(16)21(29)26-9-13(8-17(26)20(25)28)30-10-11-1-2-11/h3-4,7,11,13,16-18H,1-2,5-6,8-10H2,(H,24,27)/t13-,16-,17+,18+/m1/s1.
What are the key properties of 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide?
3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide has a molecular weight of 435.88 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 162849927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).