1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one

C30H24ClFN6O3 — CID 155261005

IUPAC1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2C3=NC4=C5OCC5c5nccc(C)c5N4c4nc(-c5ccccc5F)c(Cl)c(c43)OC[C@H]2C1
InChIInChI=1S/C30H24ClFN6O3/c1-3-20(39)36-10-11-37-16(12-36)13-40-27-21-28(37)35-30-26-18(14-41-26)24-25(15(2)8-9-33-24)38(30)29(21)34-23(22(27)31)17-6-4-5-7-19(17)32/h3-9,16,18H,1,10-14H2,2H3/t16-,18?/m1/s1
InChIKeyHVMLTPGPGNNOIK-PYUWXLGESA-N
MW571.01 g/mol
LogP4.53
Rot. Bonds2

About 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one

1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one (PubChem CID 155261005) has the molecular formula C30H24ClFN6O3 and a molecular weight of 571.01 g/mol. Its IUPAC name is 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one
PubChem CID155261005
Molecular FormulaC30H24ClFN6O3
Molecular Weight571.01 g/mol
Exact Mass570.16
IUPAC Name1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2C3=NC4=C5OCC5c5nccc(C)c5N4c4nc(-c5ccccc5F)c(Cl)c(c43)OC[C@H]2C1
InChIInChI=1S/C30H24ClFN6O3/c1-3-20(39)36-10-11-37-16(12-36)13-40-27-21-28(37)35-30-26-18(14-41-26)24-25(15(2)8-9-33-24)38(30)29(21)34-23(22(27)31)17-6-4-5-7-19(17)32/h3-9,16,18H,1,10-14H2,2H3/t16-,18?/m1/s1
InChIKeyHVMLTPGPGNNOIK-PYUWXLGESA-N
XLogP4.53
TPSA83.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.01
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one?
The IUPAC name of 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one (CID 155261005) is 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one is C=CC(=O)N1CCN2C3=NC4=C5OCC5c5nccc(C)c5N4c4nc(-c5ccccc5F)c(Cl)c(c43)OC[C@H]2C1.
What is the InChIKey of 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one?
The InChIKey is HVMLTPGPGNNOIK-PYUWXLGESA-N. The full InChI is InChI=1S/C30H24ClFN6O3/c1-3-20(39)36-10-11-37-16(12-36)13-40-27-21-28(37)35-30-26-18(14-41-26)24-25(15(2)8-9-33-24)38(30)29(21)34-23(22(27)31)17-6-4-5-7-19(17)32/h3-9,16,18H,1,10-14H2,2H3/t16-,18?/m1/s1.
What are the key properties of 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one?
1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one has a molecular weight of 571.01 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(21R)-25-chloro-26-(2-fluorophenyl)-4-methyl-11,23-dioxa-2,7,14,16,19,27-hexazaheptacyclo[13.12.1.02,13.03,8.09,12.016,21.024,28]octacosa-1(27),3,5,7,12,14,24(28),25-octaen-19-yl]prop-2-en-1-one is sourced from PubChem (CID 155261005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).