7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

C38H28FN3O — CID 140955695

IUPAC7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2cc3c(cc21)c1ccc(C(F)c2cccc(-c4ccccn4)c2)cc1n3-c1ccccn1
InChIInChI=1S/C38H28FN3O/c1-38(2)29-12-3-4-14-34(29)43-35-23-33-28(22-30(35)38)27-17-16-26(21-32(27)42(33)36-15-6-8-19-41-36)37(39)25-11-9-10-24(20-25)31-13-5-7-18-40-31/h3-23,37H,1-2H3
InChIKeyNZHFXFVWEIKLDL-UHFFFAOYSA-N
MW561.66 g/mol
LogP9.73
Rot. Bonds4

About 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (PubChem CID 140955695) has the molecular formula C38H28FN3O and a molecular weight of 561.66 g/mol. Its IUPAC name is 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
PubChem CID140955695
Molecular FormulaC38H28FN3O
Molecular Weight561.66 g/mol
Exact Mass561.22
IUPAC Name7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2cc3c(cc21)c1ccc(C(F)c2cccc(-c4ccccn4)c2)cc1n3-c1ccccn1
InChIInChI=1S/C38H28FN3O/c1-38(2)29-12-3-4-14-34(29)43-35-23-33-28(22-30(35)38)27-17-16-26(21-32(27)42(33)36-15-6-8-19-41-36)37(39)25-11-9-10-24(20-25)31-13-5-7-18-40-31/h3-23,37H,1-2H3
InChIKeyNZHFXFVWEIKLDL-UHFFFAOYSA-N
XLogP9.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (CID 140955695) is 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2Oc2cc3c(cc21)c1ccc(C(F)c2cccc(-c4ccccn4)c2)cc1n3-c1ccccn1.
What is the InChIKey of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The InChIKey is NZHFXFVWEIKLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3O/c1-38(2)29-12-3-4-14-34(29)43-35-23-33-28(22-30(35)38)27-17-16-26(21-32(27)42(33)36-15-6-8-19-41-36)37(39)25-11-9-10-24(20-25)31-13-5-7-18-40-31/h3-23,37H,1-2H3.
What are the key properties of 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene has a molecular weight of 561.66 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-10-pyridin-2-yl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140955695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).