(2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one

C29H31ClFN7O3 — CID 167130219

IUPAC(2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one
SMILESCN1CCOCCN(c2ccc(F)c(Cl)c2)c2cc3c(nn(C4CCCCO4)c3cn2)/C=C\c2cn(C)nc2C1=O
InChIInChI=1S/C29H31ClFN7O3/c1-35-10-13-40-14-11-37(20-7-8-23(31)22(30)15-20)26-16-21-24(9-6-19-18-36(2)34-28(19)29(35)39)33-38(25(21)17-32-26)27-5-3-4-12-41-27/h6-9,15-18,27H,3-5,10-14H2,1-2H3/b9-6-
InChIKeyZUSOGLYTKLJLSA-TWGQIWQCSA-N
MW580.06 g/mol
LogP5.07
Rot. Bonds2

About (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one

(2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one (PubChem CID 167130219) has the molecular formula C29H31ClFN7O3 and a molecular weight of 580.06 g/mol. Its IUPAC name is (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one.

Molecular Properties

Compound Name(2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one
PubChem CID167130219
Molecular FormulaC29H31ClFN7O3
Molecular Weight580.06 g/mol
Exact Mass579.22
IUPAC Name(2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one
SMILESCN1CCOCCN(c2ccc(F)c(Cl)c2)c2cc3c(nn(C4CCCCO4)c3cn2)/C=C\c2cn(C)nc2C1=O
InChIInChI=1S/C29H31ClFN7O3/c1-35-10-13-40-14-11-37(20-7-8-23(31)22(30)15-20)26-16-21-24(9-6-19-18-36(2)34-28(19)29(35)39)33-38(25(21)17-32-26)27-5-3-4-12-41-27/h6-9,15-18,27H,3-5,10-14H2,1-2H3/b9-6-
InChIKeyZUSOGLYTKLJLSA-TWGQIWQCSA-N
XLogP5.07
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.06
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one?
The IUPAC name of (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one (CID 167130219) is (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one.
What is the SMILES notation for (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one?
The canonical SMILES for (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one is CN1CCOCCN(c2ccc(F)c(Cl)c2)c2cc3c(nn(C4CCCCO4)c3cn2)/C=C\c2cn(C)nc2C1=O.
What is the InChIKey of (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one?
The InChIKey is ZUSOGLYTKLJLSA-TWGQIWQCSA-N. The full InChI is InChI=1S/C29H31ClFN7O3/c1-35-10-13-40-14-11-37(20-7-8-23(31)22(30)15-20)26-16-21-24(9-6-19-18-36(2)34-28(19)29(35)39)33-38(25(21)17-32-26)27-5-3-4-12-41-27/h6-9,15-18,27H,3-5,10-14H2,1-2H3/b9-6-.
What are the key properties of (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one?
(2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one has a molecular weight of 580.06 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-16-(3-chloro-4-fluorophenyl)-6,10-dimethyl-21-(oxan-2-yl)-13-oxa-6,7,10,16,18,21,22-heptazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(22),2,4,7,17,19,23-heptaen-9-one is sourced from PubChem (CID 167130219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).