N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide

C32H28FN5O4 — CID 122550846

IUPACN-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1F
InChIInChI=1S/C32H28FN5O4/c1-2-30(39)37-29-10-9-23(18-27(29)33)31(40)35-24-15-21-16-25(19-24)36-32-34-12-11-28(38-32)22-7-6-8-26(17-22)42-14-5-3-4-13-41-20-21/h2-4,6-12,15-19H,1,5,13-14,20H2,(H,35,40)(H,37,39)(H,34,36,38)/b4-3+
InChIKeyLVEHHQIRSJUOHQ-ONEGZZNKSA-N
MW565.61 g/mol
LogP6.26
Rot. Bonds4

About N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide

N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide (PubChem CID 122550846) has the molecular formula C32H28FN5O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide
PubChem CID122550846
Molecular FormulaC32H28FN5O4
Molecular Weight565.61 g/mol
Exact Mass565.21
IUPAC NameN-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1F
InChIInChI=1S/C32H28FN5O4/c1-2-30(39)37-29-10-9-23(18-27(29)33)31(40)35-24-15-21-16-25(19-24)36-32-34-12-11-28(38-32)22-7-6-8-26(17-22)42-14-5-3-4-13-41-20-21/h2-4,6-12,15-19H,1,5,13-14,20H2,(H,35,40)(H,37,39)(H,34,36,38)/b4-3+
InChIKeyLVEHHQIRSJUOHQ-ONEGZZNKSA-N
XLogP6.26
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide with MolForge

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Kinase inhibitor, 5
CID 71463554
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166

Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide (CID 122550846) is N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)cc1F.
What is the InChIKey of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide?
The InChIKey is LVEHHQIRSJUOHQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H28FN5O4/c1-2-30(39)37-29-10-9-23(18-27(29)33)31(40)35-24-15-21-16-25(19-24)36-32-34-12-11-28(38-32)22-7-6-8-26(17-22)42-14-5-3-4-13-41-20-21/h2-4,6-12,15-19H,1,5,13-14,20H2,(H,35,40)(H,37,39)(H,34,36,38)/b4-3+.
What are the key properties of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide?
N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide has a molecular weight of 565.61 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-fluoro-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 122550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).