(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C23H23ClN4O — CID 16739511

IUPAC(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1
InChIInChI=1S/C23H23ClN4O/c1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27)/b3-2-
InChIKeyVQNXOAVFMIVTAT-IHWYPQMZSA-N
MW406.92 g/mol
LogP5.31
Rot. Bonds

About (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739511) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739511
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1
InChIInChI=1S/C23H23ClN4O/c1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27)/b3-2-
InChIKeyVQNXOAVFMIVTAT-IHWYPQMZSA-N
XLogP5.31
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Related Compounds

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3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
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3-[(2-Chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
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CID 14347179
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 14347182
(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16070059
(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739432
CID 16739512
CID 16739512
(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739678

Frequently Asked Questions

What is the IUPAC name of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739511) is (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1.
What is the InChIKey of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is VQNXOAVFMIVTAT-IHWYPQMZSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28/h2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27)/b3-2-.
What are the key properties of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 406.92 g/mol, XLogP of 5.31, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).