N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide

C23H23N3O5 — CID 143408388

IUPACN-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide
SMILESCOC1=CC(C(=O)Nc2ccc(C3Nc4ccncc4O3)cc2)=CC(OC)C=C1OC
InChIInChI=1S/C23H23N3O5/c1-28-17-10-15(11-19(29-2)20(12-17)30-3)22(27)25-16-6-4-14(5-7-16)23-26-18-8-9-24-13-21(18)31-23/h4-13,17,23,26H,1-3H3,(H,25,27)
InChIKeyBVDCHOJLZQUVBP-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.54
Rot. Bonds6

About N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide

N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 143408388) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide
PubChem CID143408388
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide
SMILESCOC1=CC(C(=O)Nc2ccc(C3Nc4ccncc4O3)cc2)=CC(OC)C=C1OC
InChIInChI=1S/C23H23N3O5/c1-28-17-10-15(11-19(29-2)20(12-17)30-3)22(27)25-16-6-4-14(5-7-16)23-26-18-8-9-24-13-21(18)31-23/h4-13,17,23,26H,1-3H3,(H,25,27)
InChIKeyBVDCHOJLZQUVBP-UHFFFAOYSA-N
XLogP3.54
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide (CID 143408388) is N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide is COC1=CC(C(=O)Nc2ccc(C3Nc4ccncc4O3)cc2)=CC(OC)C=C1OC.
What is the InChIKey of N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is BVDCHOJLZQUVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-28-17-10-15(11-19(29-2)20(12-17)30-3)22(27)25-16-6-4-14(5-7-16)23-26-18-8-9-24-13-21(18)31-23/h4-13,17,23,26H,1-3H3,(H,25,27).
What are the key properties of N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide?
N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2-dihydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-3,5,6-trimethoxycyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 143408388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).