(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal

C17H18ClN5O2 — CID 51588444

IUPAC(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
SMILESO=C/C(=C/NC12CN3CN(CN(C3)C1)C2)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H18ClN5O2/c18-13-1-2-15-14(3-13)20-16(25-15)12(5-24)4-19-17-6-21-9-22(7-17)11-23(8-17)10-21/h1-5,19H,6-11H2/b12-4-
InChIKeyDZRHXYDHBSEFHR-QCDXTXTGSA-N
MW359.82 g/mol
LogP1.17
Rot. Bonds4

About (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal (PubChem CID 51588444) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal.

Molecular Properties

Compound Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
PubChem CID51588444
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
SMILESO=C/C(=C/NC12CN3CN(CN(C3)C1)C2)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H18ClN5O2/c18-13-1-2-15-14(3-13)20-16(25-15)12(5-24)4-19-17-6-21-9-22(7-17)11-23(8-17)10-21/h1-5,19H,6-11H2/b12-4-
InChIKeyDZRHXYDHBSEFHR-QCDXTXTGSA-N
XLogP1.17
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal?
The IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal (CID 51588444) is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal.
What is the SMILES notation for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal?
The canonical SMILES for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal is O=C/C(=C/NC12CN3CN(CN(C3)C1)C2)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal?
The InChIKey is DZRHXYDHBSEFHR-QCDXTXTGSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-13-1-2-15-14(3-13)20-16(25-15)12(5-24)4-19-17-6-21-9-22(7-17)11-23(8-17)10-21/h1-5,19H,6-11H2/b12-4-.
What are the key properties of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal?
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal has a molecular weight of 359.82 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal is sourced from PubChem (CID 51588444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).