1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

C23H19ClF2N4O3 — CID 146250926

IUPAC1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2COc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@@H]1C
InChIInChI=1S/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3/t11-,12-/m0/s1
InChIKeyJECIVARKFUUFTI-RYUDHWBXSA-N
MW472.88 g/mol
LogP3.92
Rot. Bonds2

About 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one (PubChem CID 146250926) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
PubChem CID146250926
Molecular FormulaC23H19ClF2N4O3
Molecular Weight472.88 g/mol
Exact Mass472.11
IUPAC Name1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2COc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@@H]1C
InChIInChI=1S/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3/t11-,12-/m0/s1
InChIKeyJECIVARKFUUFTI-RYUDHWBXSA-N
XLogP3.92
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one (CID 146250926) is 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2COc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@@H]1C.
What is the InChIKey of 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
The InChIKey is JECIVARKFUUFTI-RYUDHWBXSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one?
1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one has a molecular weight of 472.88 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 146250926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).