(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide

C25H22ClN7O2 — CID 53358691

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCOc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C25H22ClN7O2/c26-18-10-11-22(33-16-28-31-32-33)17(14-18)9-12-24(34)29-20-7-2-1-5-13-35-23-8-4-3-6-19(23)21-15-27-25(20)30-21/h1-4,6,8-12,14-16,20H,5,7,13H2,(H,27,30)(H,29,34)/b2-1+,12-9+/t20-/m0/s1
InChIKeyMWNNVVNOSGJWHR-HLJCDAHTSA-N
MW487.95 g/mol
LogP4.31
Rot. Bonds4

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide (PubChem CID 53358691) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide
PubChem CID53358691
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCOc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C25H22ClN7O2/c26-18-10-11-22(33-16-28-31-32-33)17(14-18)9-12-24(34)29-20-7-2-1-5-13-35-23-8-4-3-6-19(23)21-15-27-25(20)30-21/h1-4,6,8-12,14-16,20H,5,7,13H2,(H,27,30)(H,29,34)/b2-1+,12-9+/t20-/m0/s1
InChIKeyMWNNVVNOSGJWHR-HLJCDAHTSA-N
XLogP4.31
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide (CID 53358691) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCOc2ccccc2-c2cnc1[nH]2.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide?
The InChIKey is MWNNVVNOSGJWHR-HLJCDAHTSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c26-18-10-11-22(33-16-28-31-32-33)17(14-18)9-12-24(34)29-20-7-2-1-5-13-35-23-8-4-3-6-19(23)21-15-27-25(20)30-21/h1-4,6,8-12,14-16,20H,5,7,13H2,(H,27,30)(H,29,34)/b2-1+,12-9+/t20-/m0/s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide has a molecular weight of 487.95 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(11E,14S)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15-hexaen-14-yl]prop-2-enamide is sourced from PubChem (CID 53358691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).