(4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone

C26H20F2N2O2 — CID 166102194

IUPAC(4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone
SMILESCc1cccc2c1-c1cccc3c(C(=O)c4cc(F)c(N)c(F)c4)cn(c13)CCC1OC21
InChIInChI=1S/C26H20F2N2O2/c1-13-4-2-7-17-22(13)16-6-3-5-15-18(12-30(24(15)16)9-8-21-26(17)32-21)25(31)14-10-19(27)23(29)20(28)11-14/h2-7,10-12,21,26H,8-9,29H2,1H3
InChIKeyCYKPMFUGCBQGHP-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.55
Rot. Bonds2

About (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone

(4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone (PubChem CID 166102194) has the molecular formula C26H20F2N2O2 and a molecular weight of 430.45 g/mol. Its IUPAC name is (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone
PubChem CID166102194
Molecular FormulaC26H20F2N2O2
Molecular Weight430.45 g/mol
Exact Mass430.15
IUPAC Name(4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone
SMILESCc1cccc2c1-c1cccc3c(C(=O)c4cc(F)c(N)c(F)c4)cn(c13)CCC1OC21
InChIInChI=1S/C26H20F2N2O2/c1-13-4-2-7-17-22(13)16-6-3-5-15-18(12-30(24(15)16)9-8-21-26(17)32-21)25(31)14-10-19(27)23(29)20(28)11-14/h2-7,10-12,21,26H,8-9,29H2,1H3
InChIKeyCYKPMFUGCBQGHP-UHFFFAOYSA-N
XLogP5.55
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone?
The IUPAC name of (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone (CID 166102194) is (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone.
What is the SMILES notation for (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone?
The canonical SMILES for (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone is Cc1cccc2c1-c1cccc3c(C(=O)c4cc(F)c(N)c(F)c4)cn(c13)CCC1OC21.
What is the InChIKey of (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone?
The InChIKey is CYKPMFUGCBQGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2/c1-13-4-2-7-17-22(13)16-6-3-5-15-18(12-30(24(15)16)9-8-21-26(17)32-21)25(31)14-10-19(27)23(29)20(28)11-14/h2-7,10-12,21,26H,8-9,29H2,1H3.
What are the key properties of (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone?
(4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone has a molecular weight of 430.45 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-difluorophenyl)-(3-methyl-9-oxa-13-azapentacyclo[11.6.1.02,7.08,10.016,20]icosa-1(19),2,4,6,14,16(20),17-heptaen-15-yl)methanone is sourced from PubChem (CID 166102194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).