[(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;hydrochloride

C28H33Cl2FN4O8 — CID 169274913

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;hydrochloride
SMILESCN(C)CCCOC(=O)OCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.Cl
InChIInChI=1S/C28H32ClFN4O8.ClH/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;/h3,6-7,19,27H,4-5,8-15H2,1-2H3,(H,31,36);1H/t19-,27+;/m1./s1
InChIKeyQXEYWNUKIXKXDF-ZLRSFIRASA-N
MW643.50 g/mol
LogP3.12
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;hydrochloride

[(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;hydrochloride (PubChem CID 169274913) has the molecular formula C28H33Cl2FN4O8 and a molecular weight of 643.50 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;hydrochloride.

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;hydrochloride
PubChem CID169274913
Molecular FormulaC28H33Cl2FN4O8
Molecular Weight643.50 g/mol
Exact Mass642.17
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;hydrochloride
SMILESCN(C)CCCOC(=O)OCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.Cl
InChIInChI=1S/C28H32ClFN4O8.ClH/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;/h3,6-7,19,27H,4-5,8-15H2,1-2H3,(H,31,36);1H/t19-,27+;/m1./s1
InChIKeyQXEYWNUKIXKXDF-ZLRSFIRASA-N
XLogP3.12
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
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;hydrochloride (CID 169274913) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN(C)CCCOC(=O)OCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.Cl.
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;hydrochloride?
The InChIKey is QXEYWNUKIXKXDF-ZLRSFIRASA-N. The full InChI is InChI=1S/C28H32ClFN4O8.ClH/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;/h3,6-7,19,27H,4-5,8-15H2,1-2H3,(H,31,36);1H/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;hydrochloride?
[(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;hydrochloride has a molecular weight of 643.50 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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;hydrochloride is sourced from PubChem (CID 169274913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).