19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine

C44H30FN5O — CID 144604492

IUPAC19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine
SMILESNc1c(/C=C\F)n(-c2cccc(-c3ccccn3)c2)c2ccc3c4ccc5c(c6ncccc6n5C5=CC(c6ccccc6)CC=C5)c4oc3c12
InChIInChI=1S/C44H30FN5O/c45-22-21-37-41(46)39-35(49(37)31-14-7-12-29(26-31)34-15-4-5-23-47-34)19-17-32-33-18-20-36-40(44(33)51-43(32)39)42-38(16-8-24-48-42)50(36)30-13-6-11-28(25-30)27-9-2-1-3-10-27/h1-10,12-26,28H,11,46H2/b22-21-
InChIKeyKFOSJVOKQZPKJI-DQRAZIAOSA-N
MW663.76 g/mol
LogP11.20
Rot. Bonds5

About 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine

19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine (PubChem CID 144604492) has the molecular formula C44H30FN5O and a molecular weight of 663.76 g/mol. Its IUPAC name is 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine.

Molecular Properties

Compound Name19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine
PubChem CID144604492
Molecular FormulaC44H30FN5O
Molecular Weight663.76 g/mol
Exact Mass663.24
IUPAC Name19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine
SMILESNc1c(/C=C\F)n(-c2cccc(-c3ccccn3)c2)c2ccc3c4ccc5c(c6ncccc6n5C5=CC(c6ccccc6)CC=C5)c4oc3c12
InChIInChI=1S/C44H30FN5O/c45-22-21-37-41(46)39-35(49(37)31-14-7-12-29(26-31)34-15-4-5-23-47-34)19-17-32-33-18-20-36-40(44(33)51-43(32)39)42-38(16-8-24-48-42)50(36)30-13-6-11-28(25-30)27-9-2-1-3-10-27/h1-10,12-26,28H,11,46H2/b22-21-
InChIKeyKFOSJVOKQZPKJI-DQRAZIAOSA-N
XLogP11.20
TPSA74.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine with MolForge

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Related Compounds

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CID 77845847
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
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10-(3-Fluoropropyl)-3-oxa-10,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-5-one
CID 86273565

Frequently Asked Questions

What is the IUPAC name of 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine?
The IUPAC name of 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine (CID 144604492) is 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine.
What is the SMILES notation for 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine?
The canonical SMILES for 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine is Nc1c(/C=C\F)n(-c2cccc(-c3ccccn3)c2)c2ccc3c4ccc5c(c6ncccc6n5C5=CC(c6ccccc6)CC=C5)c4oc3c12.
What is the InChIKey of 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine?
The InChIKey is KFOSJVOKQZPKJI-DQRAZIAOSA-N. The full InChI is InChI=1S/C44H30FN5O/c45-22-21-37-41(46)39-35(49(37)31-14-7-12-29(26-31)34-15-4-5-23-47-34)19-17-32-33-18-20-36-40(44(33)51-43(32)39)42-38(16-8-24-48-42)50(36)30-13-6-11-28(25-30)27-9-2-1-3-10-27/h1-10,12-26,28H,11,46H2/b22-21-.
What are the key properties of 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine?
19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine has a molecular weight of 663.76 g/mol, XLogP of 11.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(Z)-2-fluoroethenyl]-9-(3-phenylcyclohexa-1,5-dien-1-yl)-18-(3-pyridin-2-ylphenyl)-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine is sourced from PubChem (CID 144604492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).