[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate

C29H33F2N3O9 — CID 58373212

IUPAC[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCCN4CCOCC4)c3C(=O)N12
InChIInChI=1S/C29H33F2N3O9/c1-18-6-10-40-24-16-33-15-21(23(35)5-3-19-2-4-20(30)14-22(19)31)26(36)27(25(33)28(37)34(18)24)42-17-43-29(38)41-13-9-32-7-11-39-12-8-32/h2,4,14-15,18,24H,3,5-13,16-17H2,1H3/t18-,24+/m1/s1
InChIKeyGUEOTWYWSICKSO-KOSHJBKYSA-N
MW605.59 g/mol
LogP2.35
Rot. Bonds10

About [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate

[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate (PubChem CID 58373212) has the molecular formula C29H33F2N3O9 and a molecular weight of 605.59 g/mol. Its IUPAC name is [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate.

Molecular Properties

Compound Name[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate
PubChem CID58373212
Molecular FormulaC29H33F2N3O9
Molecular Weight605.59 g/mol
Exact Mass605.22
IUPAC Name[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCCN4CCOCC4)c3C(=O)N12
InChIInChI=1S/C29H33F2N3O9/c1-18-6-10-40-24-16-33-15-21(23(35)5-3-19-2-4-20(30)14-22(19)31)26(36)27(25(33)28(37)34(18)24)42-17-43-29(38)41-13-9-32-7-11-39-12-8-32/h2,4,14-15,18,24H,3,5-13,16-17H2,1H3/t18-,24+/m1/s1
InChIKeyGUEOTWYWSICKSO-KOSHJBKYSA-N
XLogP2.35
TPSA125.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate?
The IUPAC name of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate (CID 58373212) is [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate.
What is the SMILES notation for [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate?
The canonical SMILES for [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate is C[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCCN4CCOCC4)c3C(=O)N12.
What is the InChIKey of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate?
The InChIKey is GUEOTWYWSICKSO-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H33F2N3O9/c1-18-6-10-40-24-16-33-15-21(23(35)5-3-19-2-4-20(30)14-22(19)31)26(36)27(25(33)28(37)34(18)24)42-17-43-29(38)41-13-9-32-7-11-39-12-8-32/h2,4,14-15,18,24H,3,5-13,16-17H2,1H3/t18-,24+/m1/s1.
What are the key properties of [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate?
[(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate has a molecular weight of 605.59 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl 2-morpholin-4-ylethyl carbonate is sourced from PubChem (CID 58373212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).