[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid

C30H33ClF4N4O10 — CID 175758543

IUPAC[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOC(=O)OCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClFN4O8.C2HF3O2/c1-32(2)10-4-13-40-28(38)42-15-41-24-22-26(37)33-11-5-12-39-27(33)19-9-8-18(34(19)22)20(23(24)35)25(36)31-14-16-6-3-7-17(29)21(16)30;3-2(4,5)1(6)7/h3,6-7,19,27H,4-5,8-15H2,1-2H3,(H,31,36);(H,6,7)/t19-,27+;/m1./s1
InChIKeyVQLXVMKUKKQOCN-ZLRSFIRASA-N
MW721.06 g/mol
LogP3.33
Rot. Bonds10

About [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid

[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid (PubChem CID 175758543) has the molecular formula C30H33ClF4N4O10 and a molecular weight of 721.06 g/mol. Its IUPAC name is [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid
PubChem CID175758543
Molecular FormulaC30H33ClF4N4O10
Molecular Weight721.06 g/mol
Exact Mass720.18
IUPAC Name[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOC(=O)OCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32ClFN4O8.C2HF3O2/c1-32(2)10-4-13-40-28(38)42-15-41-24-22-26(37)33-11-5-12-39-27(33)19-9-8-18(34(19)22)20(23(24)35)25(36)31-14-16-6-3-7-17(29)21(16)30;3-2(4,5)1(6)7/h3,6-7,19,27H,4-5,8-15H2,1-2H3,(H,31,36);(H,6,7)/t19-,27+;/m1./s1
InChIKeyVQLXVMKUKKQOCN-ZLRSFIRASA-N
XLogP3.33
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.06
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid (CID 175758543) is [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid is CN(C)CCCOC(=O)OCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid?
The InChIKey is VQLXVMKUKKQOCN-ZLRSFIRASA-N. The full InChI is InChI=1S/C28H32ClFN4O8.C2HF3O2/c1-32(2)10-4-13-40-28(38)42-15-41-24-22-26(37)33-11-5-12-39-27(33)19-9-8-18(34(19)22)20(23(24)35)25(36)31-14-16-6-3-7-17(29)21(16)30;3-2(4,5)1(6)7/h3,6-7,19,27H,4-5,8-15H2,1-2H3,(H,31,36);(H,6,7)/t19-,27+;/m1./s1.
What are the key properties of [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid?
[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 721.06 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175758543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).